N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine

C52H100N2O — CID 166839177

IUPACN'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N(CCCN(C)C)COCCCCCCCCC
InChIInChI=1S/C52H100N2O/c1-6-9-12-15-18-20-22-24-26-28-30-32-34-36-39-42-46-52(47-43-40-37-35-33-31-29-27-25-23-21-19-16-13-10-7-2)54(49-45-48-53(4)5)51-55-50-44-41-38-17-14-11-8-3/h18-21,24-27,52H,6-17,22-23,28-51H2,1-5H3/b20-18-,21-19-,26-24-,27-25-
InChIKeyXRDJOMCAODNAPQ-LKONLTQMSA-N
MW769.38 g/mol
LogP16.74
Rot. Bonds45

About N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine

N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine (PubChem CID 166839177) has the molecular formula C52H100N2O and a molecular weight of 769.38 g/mol. Its IUPAC name is N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine
PubChem CID166839177
Molecular FormulaC52H100N2O
Molecular Weight769.38 g/mol
Exact Mass768.78
IUPAC NameN'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N(CCCN(C)C)COCCCCCCCCC
InChIInChI=1S/C52H100N2O/c1-6-9-12-15-18-20-22-24-26-28-30-32-34-36-39-42-46-52(47-43-40-37-35-33-31-29-27-25-23-21-19-16-13-10-7-2)54(49-45-48-53(4)5)51-55-50-44-41-38-17-14-11-8-3/h18-21,24-27,52H,6-17,22-23,28-51H2,1-5H3/b20-18-,21-19-,26-24-,27-25-
InChIKeyXRDJOMCAODNAPQ-LKONLTQMSA-N
XLogP16.74
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.38
LogP ≤ 516.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine
CID 123185025
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydecan-2-amine
CID 123232356
N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine
CID 142339863
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
CID 87173676
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
CID 53339124
(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine
CID 87170077
(25Z)-N,N-dimethylhentriaconta-22,25-dien-10-amine
CID 175715549
N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine
CID 54340394
(9Z,12Z)-N-[4-(dimethylamino)butoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
CID 139508900
(2R)-1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766863
1-hexoxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]-N,N-dimethylpropan-2-amine
CID 130205887

Frequently Asked Questions

What is the IUPAC name of N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine?
The IUPAC name of N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine (CID 166839177) is N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine.
What is the SMILES notation for N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine?
The canonical SMILES for N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N(CCCN(C)C)COCCCCCCCCC.
What is the InChIKey of N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine?
The InChIKey is XRDJOMCAODNAPQ-LKONLTQMSA-N. The full InChI is InChI=1S/C52H100N2O/c1-6-9-12-15-18-20-22-24-26-28-30-32-34-36-39-42-46-52(47-43-40-37-35-33-31-29-27-25-23-21-19-16-13-10-7-2)54(49-45-48-53(4)5)51-55-50-44-41-38-17-14-11-8-3/h18-21,24-27,52H,6-17,22-23,28-51H2,1-5H3/b20-18-,21-19-,26-24-,27-25-.
What are the key properties of N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine?
N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine has a molecular weight of 769.38 g/mol, XLogP of 16.74, 45 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N,N-dimethyl-N'-(nonoxymethyl)propane-1,3-diamine is sourced from PubChem (CID 166839177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).