N'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine

C42H79N3 — CID 76686264

IUPACN'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)=NN(C)CCN(C)C
InChIInChI=1S/C42H79N3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(43-45(5)41-40-44(3)4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23H,6-13,18-19,24-41H2,1-5H3
InChIKeyZMRSJVPDLXJGJM-UHFFFAOYSA-N
MW626.12 g/mol
LogP13.24
Rot. Bonds34

About N'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine

N'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 76686264) has the molecular formula C42H79N3 and a molecular weight of 626.12 g/mol. Its IUPAC name is N'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine
PubChem CID76686264
Molecular FormulaC42H79N3
Molecular Weight626.12 g/mol
Exact Mass625.63
IUPAC NameN'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)=NN(C)CCN(C)C
InChIInChI=1S/C42H79N3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(43-45(5)41-40-44(3)4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23H,6-13,18-19,24-41H2,1-5H3
InChIKeyZMRSJVPDLXJGJM-UHFFFAOYSA-N
XLogP13.24
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.12
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine
CID 58069680
3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxy-N,N-dimethylpropan-1-amine
CID 58069776
(5Z,15Z,18Z)-N,N-dimethyl-6-undecyltetracosa-5,15,18-trien-1-amine
CID 167002713
(Z)-N,N-dimethylhenicos-12-en-1-amine
CID 173308130
N,N-dimethylhexadec-7-en-1-amine
CID 3085374
(E)-N,N-dimethylhexadec-10-en-1-amine
CID 102116363
(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
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
N,N-dimethylheptadec-3-en-1-amine;hydrochloride
CID 173393546
(E)-N,N-dimethylnon-3-en-1-amine
CID 13212920

Frequently Asked Questions

What is the IUPAC name of N'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine (CID 76686264) is N'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)=NN(C)CCN(C)C.
What is the InChIKey of N'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is ZMRSJVPDLXJGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H79N3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(43-45(5)41-40-44(3)4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23H,6-13,18-19,24-41H2,1-5H3.
What are the key properties of N'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine?
N'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 626.12 g/mol, XLogP of 13.24, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(heptatriaconta-6,9,28,31-tetraen-19-ylideneamino)-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 76686264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).