N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N-propylethane-1,2-diamine

C42H80N2 — CID 89215982

IUPACN'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N-propylethane-1,2-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NCCNCCC
InChIInChI=1S/C42H80N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44-41-40-43-39-6-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,42-44H,4-12,17-18,23-41H2,1-3H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyKIXDEKXRMITSNR-KWXKLSQISA-N
MW613.12 g/mol
LogP13.35
Rot. Bonds36

About N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N-propylethane-1,2-diamine

N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N-propylethane-1,2-diamine (PubChem CID 89215982) has the molecular formula C42H80N2 and a molecular weight of 613.12 g/mol. Its IUPAC name is N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N-propylethane-1,2-diamine
PubChem CID89215982
Molecular FormulaC42H80N2
Molecular Weight613.12 g/mol
Exact Mass612.63
IUPAC NameN'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N-propylethane-1,2-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NCCNCCC
InChIInChI=1S/C42H80N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44-41-40-43-39-6-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,42-44H,4-12,17-18,23-41H2,1-3H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyKIXDEKXRMITSNR-KWXKLSQISA-N
XLogP13.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.12
LogP ≤ 513.35
H-Bond Donors ≤ 52
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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Related Compounds

(12Z,15Z)-N-[(11Z,14Z)-icosa-11,14-dienyl]henicosa-12,15-dien-1-amine
CID 129018541
(Z)-N-propyltridec-4-en-1-amine
CID 174276526
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(6Z,9Z,28Z,31Z)-N-[3-(1H-imidazol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine
CID 71554451
N-methyloctadeca-9,12-dien-1-amine
CID 72503072
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid
CID 138524490
1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine
CID 86304988
(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236

Frequently Asked Questions

What is the IUPAC name of N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N-propylethane-1,2-diamine?
The IUPAC name of N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N-propylethane-1,2-diamine (CID 89215982) is N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N-propylethane-1,2-diamine.
What is the SMILES notation for N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N-propylethane-1,2-diamine?
The canonical SMILES for N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N-propylethane-1,2-diamine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NCCNCCC.
What is the InChIKey of N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N-propylethane-1,2-diamine?
The InChIKey is KIXDEKXRMITSNR-KWXKLSQISA-N. The full InChI is InChI=1S/C42H80N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44-41-40-43-39-6-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,42-44H,4-12,17-18,23-41H2,1-3H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N-propylethane-1,2-diamine?
N'-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-N-propylethane-1,2-diamine has a molecular weight of 613.12 g/mol, XLogP of 13.35, 36 rotatable bonds, 2 hydrogen bond donors, and 2 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-propylethane-1,2-diamine is sourced from PubChem (CID 89215982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).