N-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide

C52H98N2O — CID 146614054

IUPACN-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCCC)N(CCCN(C)C)C(=O)C(CC)CCCCC
InChIInChI=1S/C52H98N2O/c1-7-11-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-47-51(54(49-44-48-53(5)6)52(55)50(10-4)45-41-13-9-3)46-42-39-37-35-33-31-29-27-25-23-21-19-17-15-12-8-2/h19-22,25-28,50-51H,7-18,23-24,29-49H2,1-6H3/b21-19-,22-20-,27-25-,28-26-
InChIKeyOSCXVGOCDZAPFA-BZMZSGPXSA-N
MW767.37 g/mol
LogP16.54
Rot. Bonds42

About N-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide

N-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide (PubChem CID 146614054) has the molecular formula C52H98N2O and a molecular weight of 767.37 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide
PubChem CID146614054
Molecular FormulaC52H98N2O
Molecular Weight767.37 g/mol
Exact Mass766.77
IUPAC NameN-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCCC)N(CCCN(C)C)C(=O)C(CC)CCCCC
InChIInChI=1S/C52H98N2O/c1-7-11-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-47-51(54(49-44-48-53(5)6)52(55)50(10-4)45-41-13-9-3)46-42-39-37-35-33-31-29-27-25-23-21-19-17-15-12-8-2/h19-22,25-28,50-51H,7-18,23-24,29-49H2,1-6H3/b21-19-,22-20-,27-25-,28-26-
InChIKeyOSCXVGOCDZAPFA-BZMZSGPXSA-N
XLogP16.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.37
LogP ≤ 516.54
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]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide (CID 146614054) is N-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCCC)N(CCCN(C)C)C(=O)C(CC)CCCCC.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide?
The InChIKey is OSCXVGOCDZAPFA-BZMZSGPXSA-N. The full InChI is InChI=1S/C52H98N2O/c1-7-11-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-47-51(54(49-44-48-53(5)6)52(55)50(10-4)45-41-13-9-3)46-42-39-37-35-33-31-29-27-25-23-21-19-17-15-12-8-2/h19-22,25-28,50-51H,7-18,23-24,29-49H2,1-6H3/b21-19-,22-20-,27-25-,28-26-.
What are the key properties of N-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide?
N-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide has a molecular weight of 767.37 g/mol, XLogP of 16.54, 42 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide is sourced from PubChem (CID 146614054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).