1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine

C33H66N4 — CID 134604081

IUPAC1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine
SMILESC=C(CCCCCCCCCCCCCCC)NCCCCC(N)C(=C)NCCCCC(NC)C(=C)C
InChIInChI=1S/C33H66N4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30(4)36-27-22-20-25-32(34)31(5)37-28-23-21-26-33(35-6)29(2)3/h32-33,35-37H,2,4-5,7-28,34H2,1,3,6H3
InChIKeyMLAGCSVOKHDFSA-UHFFFAOYSA-N
MW518.92 g/mol
LogP8.51
Rot. Bonds29

About 1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine

1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine (PubChem CID 134604081) has the molecular formula C33H66N4 and a molecular weight of 518.92 g/mol. Its IUPAC name is 1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine.

Molecular Properties

Compound Name1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine
PubChem CID134604081
Molecular FormulaC33H66N4
Molecular Weight518.92 g/mol
Exact Mass518.53
IUPAC Name1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine
SMILESC=C(CCCCCCCCCCCCCCC)NCCCCC(N)C(=C)NCCCCC(NC)C(=C)C
InChIInChI=1S/C33H66N4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30(4)36-27-22-20-25-32(34)31(5)37-28-23-21-26-33(35-6)29(2)3/h32-33,35-37H,2,4-5,7-28,34H2,1,3,6H3
InChIKeyMLAGCSVOKHDFSA-UHFFFAOYSA-N
XLogP8.51
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 58.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine?
The IUPAC name of 1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine (CID 134604081) is 1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine.
What is the SMILES notation for 1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine?
The canonical SMILES for 1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine is C=C(CCCCCCCCCCCCCCC)NCCCCC(N)C(=C)NCCCCC(NC)C(=C)C.
What is the InChIKey of 1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine?
The InChIKey is MLAGCSVOKHDFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66N4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30(4)36-27-22-20-25-32(34)31(5)37-28-23-21-26-33(35-6)29(2)3/h32-33,35-37H,2,4-5,7-28,34H2,1,3,6H3.
What are the key properties of 1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine?
1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine has a molecular weight of 518.92 g/mol, XLogP of 8.51, 29 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-heptadec-1-en-2-yl-6-N-[6-methyl-5-(methylamino)hept-6-enyl]hept-6-ene-1,5,6-triamine is sourced from PubChem (CID 134604081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).