LOTUS: Natural Products Online

Q104171148

[object Object]

Name	N,n-bis(3-methylbut-2-en-1-yl)guanidine
Wikidata	Q104171148
Mol. formula	C11H21N3
CAS registry number	-
Mol. weight	195.305

Representations

Temporary LOTUS id	LTS0250835
Name	N,n-bis(3-methylbut-2-en-1-yl)guanidine
Canonical SMILES	CC(C)=CCN(CC=C(C)C)C(=N)N
2D SMILES	CC(C)=CCN(CC=C(C)C)C(=N)N
IUPAC name	N,N-bis(3-methylbut-2-en-1-yl)guanidine
InChI	InChI=1S/C11H21N3/c1-9(2)5-7-14(11(12)13)8-6-10(3)4/h5-6H,7-8H2,1-4H3,(H3,12,13)
InChIKey	LNZWTNFGEROXJJ-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	not applicable

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Pterogyne	Pterogyne nitens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Pterogyne	Pterogyne nitens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Pterogyne	Pterogyne nitens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Alchornea	Alchornea rugosa

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Monoterpenoids	Acyclic monoterpenoids

Molecular Properties

Total atom number	35
Heavy atom number	14
Bond count	13
Number of carbons	11
Minimal number of rings	0
Maximal number of rings	0

Molecular Descriptors

NP-likeness score	1
Alogp	2.36
Alogp2	5.55
Apol	36.6627
Bpol	24.2773
EccentricConnectivityIndexDescriptor	157
FmfDescriptor	0
Fsp3	0.5455
FragmentComplexityDescriptor	974.03
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	347
Xlogp	2.782
ZagrebIndex	58
TopoPSA	53.11