N-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide

C53H104N2O — CID 154992715

IUPACN-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide
SMILESCCCCC/C=C\CC(C)CCCCCCCCCC(CCCCCCCC/C=C\CCC(C)CCCCC)N(CCCN(C)C)C(=O)C(CC)CCCCC
InChIInChI=1S/C53H104N2O/c1-9-13-16-17-27-34-42-50(6)43-36-29-24-22-26-31-38-46-52(55(48-39-47-54(7)8)53(56)51(12-4)44-33-15-11-3)45-37-30-25-21-19-18-20-23-28-35-41-49(5)40-32-14-10-2/h23,27-28,34,49-52H,9-22,24-26,29-33,35-48H2,1-8H3/b28-23-,34-27-
InChIKeyQOPKWTOOOUKLSQ-HMKVBUSPSA-N
MW785.43 g/mol
LogP17.09
Rot. Bonds43

About N-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide

N-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide (PubChem CID 154992715) has the molecular formula C53H104N2O and a molecular weight of 785.43 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide
PubChem CID154992715
Molecular FormulaC53H104N2O
Molecular Weight785.43 g/mol
Exact Mass784.81
IUPAC NameN-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide
SMILESCCCCC/C=C\CC(C)CCCCCCCCCC(CCCCCCCC/C=C\CCC(C)CCCCC)N(CCCN(C)C)C(=O)C(CC)CCCCC
InChIInChI=1S/C53H104N2O/c1-9-13-16-17-27-34-42-50(6)43-36-29-24-22-26-31-38-46-52(55(48-39-47-54(7)8)53(56)51(12-4)44-33-15-11-3)45-37-30-25-21-19-18-20-23-28-35-41-49(5)40-32-14-10-2/h23,27-28,34,49-52H,9-22,24-26,29-33,35-48H2,1-8H3/b28-23-,34-27-
InChIKeyQOPKWTOOOUKLSQ-HMKVBUSPSA-N
XLogP17.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.43
LogP ≤ 517.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide (CID 154992715) is N-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide is CCCCC/C=C\CC(C)CCCCCCCCCC(CCCCCCCC/C=C\CCC(C)CCCCC)N(CCCN(C)C)C(=O)C(CC)CCCCC.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide?
The InChIKey is QOPKWTOOOUKLSQ-HMKVBUSPSA-N. The full InChI is InChI=1S/C53H104N2O/c1-9-13-16-17-27-34-42-50(6)43-36-29-24-22-26-31-38-46-52(55(48-39-47-54(7)8)53(56)51(12-4)44-33-15-11-3)45-37-30-25-21-19-18-20-23-28-35-41-49(5)40-32-14-10-2/h23,27-28,34,49-52H,9-22,24-26,29-33,35-48H2,1-8H3/b28-23-,34-27-.
What are the key properties of N-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide?
N-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide has a molecular weight of 785.43 g/mol, XLogP of 17.09, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide is sourced from PubChem (CID 154992715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).