N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide

C51H98N2O — CID 146552015

IUPACN-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCCCC/C=C\CCCCC)N(CCCN(C)C)C(=O)CCCCCCCC
InChIInChI=1S/C51H98N2O/c1-6-9-12-15-18-20-22-24-26-28-30-32-34-36-38-41-45-50(53(49-44-48-52(4)5)51(54)47-43-40-17-14-11-8-3)46-42-39-37-35-33-31-29-27-25-23-21-19-16-13-10-7-2/h18-21,24,26,50H,6-17,22-23,25,27-49H2,1-5H3/b20-18-,21-19-,26-24-
InChIKeyAUOKKARPFRPQAG-HPSXRSJJSA-N
MW755.36 g/mol
LogP16.52
Rot. Bonds43

About N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide

N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide (PubChem CID 146552015) has the molecular formula C51H98N2O and a molecular weight of 755.36 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide
PubChem CID146552015
Molecular FormulaC51H98N2O
Molecular Weight755.36 g/mol
Exact Mass754.77
IUPAC NameN-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCCCC/C=C\CCCCC)N(CCCN(C)C)C(=O)CCCCCCCC
InChIInChI=1S/C51H98N2O/c1-6-9-12-15-18-20-22-24-26-28-30-32-34-36-38-41-45-50(53(49-44-48-52(4)5)51(54)47-43-40-17-14-11-8-3)46-42-39-37-35-33-31-29-27-25-23-21-19-16-13-10-7-2/h18-21,24,26,50H,6-17,22-23,25,27-49H2,1-5H3/b20-18-,21-19-,26-24-
InChIKeyAUOKKARPFRPQAG-HPSXRSJJSA-N
XLogP16.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.36
LogP ≤ 516.52
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'}

Analyze N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide with MolForge

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Launch Full Analysis

Related Compounds

2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid
CID 146293261
3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid
CID 169107453
ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate
CID 156751213
1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
CID 146326022
(12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide
CID 175954674
3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate
CID 169107689
(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide
CID 176754736
(20Z,23Z)-N,N-dimethylnonacosa-20,23-dien-10-amine;(11Z,14Z)-N-methoxy-N-methylicosa-11,14-dienamide
CID 161442718
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
N-[(Z)-dec-3-enoxy]-4-(dimethylamino)-N-octadecan-8-ylbutanamide
CID 170086510
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide (CID 146552015) is N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCCCC/C=C\CCCCC)N(CCCN(C)C)C(=O)CCCCCCCC.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide?
The InChIKey is AUOKKARPFRPQAG-HPSXRSJJSA-N. The full InChI is InChI=1S/C51H98N2O/c1-6-9-12-15-18-20-22-24-26-28-30-32-34-36-38-41-45-50(53(49-44-48-52(4)5)51(54)47-43-40-17-14-11-8-3)46-42-39-37-35-33-31-29-27-25-23-21-19-16-13-10-7-2/h18-21,24,26,50H,6-17,22-23,25,27-49H2,1-5H3/b20-18-,21-19-,26-24-.
What are the key properties of N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide?
N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide has a molecular weight of 755.36 g/mol, XLogP of 16.52, 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,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide is sourced from PubChem (CID 146552015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).