4-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine

C35H69N — CID 91102699

IUPAC4-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine
SMILESCCCCC=CCC(C(C)CC(C)(C)CCCC(C)CC=CC(C)CCC(C)C)C(CC)NC(C)C
InChIInChI=1S/C35H69N/c1-12-14-15-16-17-23-33(34(13-2)36-29(5)6)32(9)27-35(10,11)26-19-22-30(7)20-18-21-31(8)25-24-28(3)4/h16-18,21,28-34,36H,12-15,19-20,22-27H2,1-11H3
InChIKeyRATXOARSVNHJDD-UHFFFAOYSA-N
MW503.94 g/mol
LogP11.39
Rot. Bonds22

About 4-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine

4-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine (PubChem CID 91102699) has the molecular formula C35H69N and a molecular weight of 503.94 g/mol. Its IUPAC name is 4-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine.

Molecular Properties

Compound Name4-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine
PubChem CID91102699
Molecular FormulaC35H69N
Molecular Weight503.94 g/mol
Exact Mass503.54
IUPAC Name4-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine
SMILESCCCCC=CCC(C(C)CC(C)(C)CCCC(C)CC=CC(C)CCC(C)C)C(CC)NC(C)C
InChIInChI=1S/C35H69N/c1-12-14-15-16-17-23-33(34(13-2)36-29(5)6)32(9)27-35(10,11)26-19-22-30(7)20-18-21-31(8)25-24-28(3)4/h16-18,21,28-34,36H,12-15,19-20,22-27H2,1-11H3
InChIKeyRATXOARSVNHJDD-UHFFFAOYSA-N
XLogP11.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.94
LogP ≤ 511.39
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-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine?
The IUPAC name of 4-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine (CID 91102699) is 4-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine.
What is the SMILES notation for 4-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine?
The canonical SMILES for 4-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine is CCCCC=CCC(C(C)CC(C)(C)CCCC(C)CC=CC(C)CCC(C)C)C(CC)NC(C)C.
What is the InChIKey of 4-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine?
The InChIKey is RATXOARSVNHJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N/c1-12-14-15-16-17-23-33(34(13-2)36-29(5)6)32(9)27-35(10,11)26-19-22-30(7)20-18-21-31(8)25-24-28(3)4/h16-18,21,28-34,36H,12-15,19-20,22-27H2,1-11H3.
What are the key properties of 4-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine?
4-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine has a molecular weight of 503.94 g/mol, XLogP of 11.39, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-2-enyl-5,7,7,11,15,18-hexamethyl-N-propan-2-ylnonadec-13-en-3-amine is sourced from PubChem (CID 91102699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).