1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine

C18H32N6 — CID 109483011

IUPAC1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCc1nnc2n1CCCCC2
InChIInChI=1S/C18H32N6/c1-4-5-6-7-10-13-23(3)18(19-2)20-15-17-22-21-16-12-9-8-11-14-24(16)17/h4H,1,5-15H2,2-3H3,(H,19,20)
InChIKeyUUGYVCFCILAMFT-UHFFFAOYSA-N
MW332.50 g/mol
LogP2.76
Rot. Bonds8

About 1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine

1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (PubChem CID 109483011) has the molecular formula C18H32N6 and a molecular weight of 332.50 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
PubChem CID109483011
Molecular FormulaC18H32N6
Molecular Weight332.50 g/mol
Exact Mass332.27
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCc1nnc2n1CCCCC2
InChIInChI=1S/C18H32N6/c1-4-5-6-7-10-13-23(3)18(19-2)20-15-17-22-21-16-12-9-8-11-14-24(16)17/h4H,1,5-15H2,2-3H3,(H,19,20)
InChIKeyUUGYVCFCILAMFT-UHFFFAOYSA-N
XLogP2.76
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 75533355
methyl({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine
CID 16227378
N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amine hydrochloride
CID 16365541
1-prop-2-enyl-3-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea
CID 32352805
1-prop-2-enyl-3-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea
CID 32352816
1-prop-2-enyl-3-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea
CID 42945459
N-(cyclohex-3-en-1-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43746915
1,3-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 53591905
1,3-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 53591906
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)ethanamine
CID 60695480
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propan-1-amine
CID 61817116
1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 71879100

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (CID 109483011) is 1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is C=CCCCCCN(C)/C(=N\C)NCc1nnc2n1CCCCC2.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The InChIKey is UUGYVCFCILAMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6/c1-4-5-6-7-10-13-23(3)18(19-2)20-15-17-22-21-16-12-9-8-11-14-24(16)17/h4H,1,5-15H2,2-3H3,(H,19,20).
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine has a molecular weight of 332.50 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is sourced from PubChem (CID 109483011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).