4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine

C42H83N — CID 88520711

IUPAC4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine
SMILESC=CCC(CCCCCCCCCCCCCC)CCCNCCCC(CC=C)CCCCCCCCCCCCCC
InChIInChI=1S/C42H83N/c1-5-9-11-13-15-17-19-21-23-25-27-29-35-41(33-7-3)37-31-39-43-40-32-38-42(34-8-4)36-30-28-26-24-22-20-18-16-14-12-10-6-2/h7-8,41-43H,3-6,9-40H2,1-2H3
InChIKeyBPCGIGNQHWAQHO-UHFFFAOYSA-N
MW602.13 g/mol
LogP14.70
Rot. Bonds38

About 4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine

4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine (PubChem CID 88520711) has the molecular formula C42H83N and a molecular weight of 602.13 g/mol. Its IUPAC name is 4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine.

Molecular Properties

Compound Name4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine
PubChem CID88520711
Molecular FormulaC42H83N
Molecular Weight602.13 g/mol
Exact Mass601.65
IUPAC Name4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine
SMILESC=CCC(CCCCCCCCCCCCCC)CCCNCCCC(CC=C)CCCCCCCCCCCCCC
InChIInChI=1S/C42H83N/c1-5-9-11-13-15-17-19-21-23-25-27-29-35-41(33-7-3)37-31-39-43-40-32-38-42(34-8-4)36-30-28-26-24-22-20-18-16-14-12-10-6-2/h7-8,41-43H,3-6,9-40H2,1-2H3
InChIKeyBPCGIGNQHWAQHO-UHFFFAOYSA-N
XLogP14.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.13
LogP ≤ 514.70
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 4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine?
The IUPAC name of 4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine (CID 88520711) is 4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine.
What is the SMILES notation for 4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine?
The canonical SMILES for 4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine is C=CCC(CCCCCCCCCCCCCC)CCCNCCCC(CC=C)CCCCCCCCCCCCCC.
What is the InChIKey of 4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine?
The InChIKey is BPCGIGNQHWAQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83N/c1-5-9-11-13-15-17-19-21-23-25-27-29-35-41(33-7-3)37-31-39-43-40-32-38-42(34-8-4)36-30-28-26-24-22-20-18-16-14-12-10-6-2/h7-8,41-43H,3-6,9-40H2,1-2H3.
What are the key properties of 4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine?
4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine has a molecular weight of 602.13 g/mol, XLogP of 14.70, 38 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine is sourced from PubChem (CID 88520711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).