N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine

C22H41N — CID 87378446

IUPACN-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine
SMILESC=CCC(CC=C)(CC=C)NCCCCCCCCCCCC
InChIInChI=1S/C22H41N/c1-5-9-10-11-12-13-14-15-16-17-21-23-22(18-6-2,19-7-3)20-8-4/h6-8,23H,2-5,9-21H2,1H3
InChIKeyBLJJHKJANHTVEF-UHFFFAOYSA-N
MW319.58 g/mol
LogP6.96
Rot. Bonds18

About N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine

N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine (PubChem CID 87378446) has the molecular formula C22H41N and a molecular weight of 319.58 g/mol. Its IUPAC name is N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine.

Molecular Properties

Compound NameN-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine
PubChem CID87378446
Molecular FormulaC22H41N
Molecular Weight319.58 g/mol
Exact Mass319.32
IUPAC NameN-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine
SMILESC=CCC(CC=C)(CC=C)NCCCCCCCCCCCC
InChIInChI=1S/C22H41N/c1-5-9-10-11-12-13-14-15-16-17-21-23-22(18-6-2,19-7-3)20-8-4/h6-8,23H,2-5,9-21H2,1H3
InChIKeyBLJJHKJANHTVEF-UHFFFAOYSA-N
XLogP6.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.58
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine?
The IUPAC name of N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine (CID 87378446) is N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine.
What is the SMILES notation for N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine?
The canonical SMILES for N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine is C=CCC(CC=C)(CC=C)NCCCCCCCCCCCC.
What is the InChIKey of N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine?
The InChIKey is BLJJHKJANHTVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N/c1-5-9-10-11-12-13-14-15-16-17-21-23-22(18-6-2,19-7-3)20-8-4/h6-8,23H,2-5,9-21H2,1H3.
What are the key properties of N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine?
N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine has a molecular weight of 319.58 g/mol, XLogP of 6.96, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine is sourced from PubChem (CID 87378446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).