3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine

C25H46N2 — CID 134354600

IUPAC3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine
SMILESCCCCCCCCCN(CCCCCCCC)C1=CC(C)=C(N)C=CC1
InChIInChI=1S/C25H46N2/c1-4-6-8-10-12-14-16-21-27(20-15-13-11-9-7-5-2)24-18-17-19-25(26)23(3)22-24/h17,19,22H,4-16,18,20-21,26H2,1-3H3
InChIKeyIPFVDLARQOFUGA-UHFFFAOYSA-N
MW374.66 g/mol
LogP7.48
Rot. Bonds16

About 3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine

3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine (PubChem CID 134354600) has the molecular formula C25H46N2 and a molecular weight of 374.66 g/mol. Its IUPAC name is 3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine.

Molecular Properties

Compound Name3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine
PubChem CID134354600
Molecular FormulaC25H46N2
Molecular Weight374.66 g/mol
Exact Mass374.37
IUPAC Name3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine
SMILESCCCCCCCCCN(CCCCCCCC)C1=CC(C)=C(N)C=CC1
InChIInChI=1S/C25H46N2/c1-4-6-8-10-12-14-16-21-27(20-15-13-11-9-7-5-2)24-18-17-19-25(26)23(3)22-24/h17,19,22H,4-16,18,20-21,26H2,1-3H3
InChIKeyIPFVDLARQOFUGA-UHFFFAOYSA-N
XLogP7.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.66
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine?
The IUPAC name of 3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine (CID 134354600) is 3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine.
What is the SMILES notation for 3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine?
The canonical SMILES for 3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine is CCCCCCCCCN(CCCCCCCC)C1=CC(C)=C(N)C=CC1.
What is the InChIKey of 3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine?
The InChIKey is IPFVDLARQOFUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2/c1-4-6-8-10-12-14-16-21-27(20-15-13-11-9-7-5-2)24-18-17-19-25(26)23(3)22-24/h17,19,22H,4-16,18,20-21,26H2,1-3H3.
What are the key properties of 3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine?
3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine has a molecular weight of 374.66 g/mol, XLogP of 7.48, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine is sourced from PubChem (CID 134354600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).