(18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine

C41H76N2O — CID 123954246

IUPAC(18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine
SMILESCCCCCC=CCC=CCCCCCCC/C=C(\CCCCCCCCC=CCC=CCCCCC)NOCCN(C)C
InChIInChI=1S/C41H76N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(42-44-40-39-43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,37,42H,5-12,17-18,23-36,38-40H2,1-4H3/b15-13?,16-14?,21-19?,22-20?,41-37+
InChIKeyIDEBWKHAYUJBGR-XPGTYZMXSA-N
MW613.07 g/mol
LogP12.97
Rot. Bonds34

About (18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine

(18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine (PubChem CID 123954246) has the molecular formula C41H76N2O and a molecular weight of 613.07 g/mol. Its IUPAC name is (18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine.

Molecular Properties

Compound Name(18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine
PubChem CID123954246
Molecular FormulaC41H76N2O
Molecular Weight613.07 g/mol
Exact Mass612.60
IUPAC Name(18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine
SMILESCCCCCC=CCC=CCCCCCCC/C=C(\CCCCCCCCC=CCC=CCCCCC)NOCCN(C)C
InChIInChI=1S/C41H76N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(42-44-40-39-43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,37,42H,5-12,17-18,23-36,38-40H2,1-4H3/b15-13?,16-14?,21-19?,22-20?,41-37+
InChIKeyIDEBWKHAYUJBGR-XPGTYZMXSA-N
XLogP12.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.07
LogP ≤ 512.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z,15Z,18Z)-N,N-dimethyl-6-undecyltetracosa-5,15,18-trien-1-amine
CID 167002713
3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxy-N,N-dimethylpropan-1-amine
CID 58069776
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
2-(dimethylamino)ethyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dienoate
CID 58069623
[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917988
N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine
CID 139508918
(9Z,12Z)-N-[4-(dimethylamino)butoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
CID 139508900
N'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine
CID 76686264
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine
CID 54674315
3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine
CID 58069680
3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855

Frequently Asked Questions

What is the IUPAC name of (18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine?
The IUPAC name of (18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine (CID 123954246) is (18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine.
What is the SMILES notation for (18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine?
The canonical SMILES for (18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine is CCCCCC=CCC=CCCCCCCC/C=C(\CCCCCCCCC=CCC=CCCCCC)NOCCN(C)C.
What is the InChIKey of (18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine?
The InChIKey is IDEBWKHAYUJBGR-XPGTYZMXSA-N. The full InChI is InChI=1S/C41H76N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(42-44-40-39-43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,37,42H,5-12,17-18,23-36,38-40H2,1-4H3/b15-13?,16-14?,21-19?,22-20?,41-37+.
What are the key properties of (18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine?
(18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine has a molecular weight of 613.07 g/mol, XLogP of 12.97, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (18E)-N-[2-(dimethylamino)ethoxy]heptatriaconta-6,9,18,28,31-pentaen-19-amine is sourced from PubChem (CID 123954246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).