N-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine

C22H39N — CID 19935941

IUPACN-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine
SMILESCCCCCCCCN(C=C1C=CC=C1)CCCCCCCC
InChIInChI=1S/C22H39N/c1-3-5-7-9-11-15-19-23(21-22-17-13-14-18-22)20-16-12-10-8-6-4-2/h13-14,17-18,21H,3-12,15-16,19-20H2,1-2H3
InChIKeyQPFGONUHXWQXMN-UHFFFAOYSA-N
MW317.56 g/mol
LogP7.02
Rot. Bonds15

About N-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine

N-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine (PubChem CID 19935941) has the molecular formula C22H39N and a molecular weight of 317.56 g/mol. Its IUPAC name is N-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine.

Molecular Properties

Compound NameN-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine
PubChem CID19935941
Molecular FormulaC22H39N
Molecular Weight317.56 g/mol
Exact Mass317.31
IUPAC NameN-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine
SMILESCCCCCCCCN(C=C1C=CC=C1)CCCCCCCC
InChIInChI=1S/C22H39N/c1-3-5-7-9-11-15-19-23(21-22-17-13-14-18-22)20-16-12-10-8-6-4-2/h13-14,17-18,21H,3-12,15-16,19-20H2,1-2H3
InChIKeyQPFGONUHXWQXMN-UHFFFAOYSA-N
XLogP7.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.56
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine?
The IUPAC name of N-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine (CID 19935941) is N-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine.
What is the SMILES notation for N-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine?
The canonical SMILES for N-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine is CCCCCCCCN(C=C1C=CC=C1)CCCCCCCC.
What is the InChIKey of N-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine?
The InChIKey is QPFGONUHXWQXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N/c1-3-5-7-9-11-15-19-23(21-22-17-13-14-18-22)20-16-12-10-8-6-4-2/h13-14,17-18,21H,3-12,15-16,19-20H2,1-2H3.
What are the key properties of N-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine?
N-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine has a molecular weight of 317.56 g/mol, XLogP of 7.02, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopenta-2,4-dien-1-ylidenemethyl)-N-octyloctan-1-amine is sourced from PubChem (CID 19935941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).