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

C26H48N2 — CID 134354604

IUPAC1-N-decyl-3-methyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine
SMILESCCCCCCCCCCN(CCCCCCCC)C1=CC(C)=C(N)C=CC1
InChIInChI=1S/C26H48N2/c1-4-6-8-10-12-13-15-17-22-28(21-16-14-11-9-7-5-2)25-19-18-20-26(27)24(3)23-25/h18,20,23H,4-17,19,21-22,27H2,1-3H3
InChIKeyGMNOVDCNTWNSRL-UHFFFAOYSA-N
MW388.68 g/mol
LogP7.87
Rot. Bonds17

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

1-N-decyl-3-methyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine (PubChem CID 134354604) has the molecular formula C26H48N2 and a molecular weight of 388.68 g/mol. Its IUPAC name is 1-N-decyl-3-methyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine.

Molecular Properties

Compound Name1-N-decyl-3-methyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine
PubChem CID134354604
Molecular FormulaC26H48N2
Molecular Weight388.68 g/mol
Exact Mass388.38
IUPAC Name1-N-decyl-3-methyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine
SMILESCCCCCCCCCCN(CCCCCCCC)C1=CC(C)=C(N)C=CC1
InChIInChI=1S/C26H48N2/c1-4-6-8-10-12-13-15-17-22-28(21-16-14-11-9-7-5-2)25-19-18-20-26(27)24(3)23-25/h18,20,23H,4-17,19,21-22,27H2,1-3H3
InChIKeyGMNOVDCNTWNSRL-UHFFFAOYSA-N
XLogP7.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-decyl-3-methyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine?
The IUPAC name of 1-N-decyl-3-methyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine (CID 134354604) is 1-N-decyl-3-methyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine.
What is the SMILES notation for 1-N-decyl-3-methyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine?
The canonical SMILES for 1-N-decyl-3-methyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine is CCCCCCCCCCN(CCCCCCCC)C1=CC(C)=C(N)C=CC1.
What is the InChIKey of 1-N-decyl-3-methyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine?
The InChIKey is GMNOVDCNTWNSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2/c1-4-6-8-10-12-13-15-17-22-28(21-16-14-11-9-7-5-2)25-19-18-20-26(27)24(3)23-25/h18,20,23H,4-17,19,21-22,27H2,1-3H3.
What are the key properties of 1-N-decyl-3-methyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine?
1-N-decyl-3-methyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine has a molecular weight of 388.68 g/mol, XLogP of 7.87, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-decyl-3-methyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine is sourced from PubChem (CID 134354604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).