(Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide

C43H83N3O2 — CID 6441654

IUPAC(Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCN(C)CCCNC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H83N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42(47)44-38-34-40-46(3)41-35-39-45-43(48)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-41H2,1-3H3,(H,44,47)(H,45,48)/b20-18-,21-19-
InChIKeyNGBCHNCGPJMVHI-AUYXYSRISA-N
MW674.16 g/mol
LogP12.01
Rot. Bonds38

About (Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide

(Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide (PubChem CID 6441654) has the molecular formula C43H83N3O2 and a molecular weight of 674.16 g/mol. Its IUPAC name is (Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide
PubChem CID6441654
Molecular FormulaC43H83N3O2
Molecular Weight674.16 g/mol
Exact Mass673.65
IUPAC Name(Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCN(C)CCCNC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H83N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42(47)44-38-34-40-46(3)41-35-39-45-43(48)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-41H2,1-3H3,(H,44,47)(H,45,48)/b20-18-,21-19-
InChIKeyNGBCHNCGPJMVHI-AUYXYSRISA-N
XLogP12.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.16
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide (CID 6441654) is (Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCN(C)CCCNC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide?
The InChIKey is NGBCHNCGPJMVHI-AUYXYSRISA-N. The full InChI is InChI=1S/C43H83N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42(47)44-38-34-40-46(3)41-35-39-45-43(48)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-41H2,1-3H3,(H,44,47)(H,45,48)/b20-18-,21-19-.
What are the key properties of (Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide?
(Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide has a molecular weight of 674.16 g/mol, XLogP of 12.01, 38 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]propyl]octadec-9-enamide is sourced from PubChem (CID 6441654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).