[3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol

C44H84N2O2 — CID 155096988

IUPAC[3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(O)N(C)CCCN(C)C
InChIInChI=1S/C44H84N2O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-43(48-44(47)46(5)42-38-41-45(3)4)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43-44,47H,6-13,18-19,24-42H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyORMAGJOPXZKXNR-ZPPAUJSGSA-N
MW673.17 g/mol
LogP12.94
Rot. Bonds37

About [3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol

[3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol (PubChem CID 155096988) has the molecular formula C44H84N2O2 and a molecular weight of 673.17 g/mol. Its IUPAC name is [3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol.

Molecular Properties

Compound Name[3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol
PubChem CID155096988
Molecular FormulaC44H84N2O2
Molecular Weight673.17 g/mol
Exact Mass672.65
IUPAC Name[3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(O)N(C)CCCN(C)C
InChIInChI=1S/C44H84N2O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-43(48-44(47)46(5)42-38-41-45(3)4)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43-44,47H,6-13,18-19,24-42H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyORMAGJOPXZKXNR-ZPPAUJSGSA-N
XLogP12.94
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.17
LogP ≤ 512.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
[(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate
CID 54671209
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine
CID 54674315
3-(dimethylamino)propyl [(21Z,24Z)-triaconta-21,24-dien-13-yl] carbonate;methane
CID 159010618
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
(6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine
CID 134205277
(1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol
CID 165381298
1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine
CID 121437265

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol?
The IUPAC name of [3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol (CID 155096988) is [3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol.
What is the SMILES notation for [3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol?
The canonical SMILES for [3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(O)N(C)CCCN(C)C.
What is the InChIKey of [3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol?
The InChIKey is ORMAGJOPXZKXNR-ZPPAUJSGSA-N. The full InChI is InChI=1S/C44H84N2O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-43(48-44(47)46(5)42-38-41-45(3)4)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43-44,47H,6-13,18-19,24-42H2,1-5H3/b16-14-,17-15-,22-20-,23-21-.
What are the key properties of [3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol?
[3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol has a molecular weight of 673.17 g/mol, XLogP of 12.94, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)propyl-methylamino]-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxymethanol is sourced from PubChem (CID 155096988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).