[(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane

C27H47ClN3+ — CID 145477158

IUPAC[(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane
SMILESC=CC(/C=C\C(C)=[N+](CC)CC)=C\C(N)=C(/N/C=C/CC)C(C)(C)/C(C)=C/CC.CCl
InChIInChI=1S/C26H43N3.CH3Cl/c1-10-15-19-28-25(26(8,9)21(6)16-11-2)24(27)20-23(12-3)18-17-22(7)29(13-4)14-5;1-2/h12,15-20H,3,10-11,13-14,27H2,1-2,4-9H3;1H3/p+1/b19-15+,21-16+;
InChIKeyNFWGAWUGYXDWSV-UNTJQPCVSA-O
MW449.15 g/mol
LogP7.09
Rot. Bonds12

About [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane

[(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane (PubChem CID 145477158) has the molecular formula C27H47ClN3+ and a molecular weight of 449.15 g/mol. Its IUPAC name is [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane.

Molecular Properties

Compound Name[(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane
PubChem CID145477158
Molecular FormulaC27H47ClN3+
Molecular Weight449.15 g/mol
Exact Mass448.35
IUPAC Name[(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane
SMILESC=CC(/C=C\C(C)=[N+](CC)CC)=C\C(N)=C(/N/C=C/CC)C(C)(C)/C(C)=C/CC.CCl
InChIInChI=1S/C26H43N3.CH3Cl/c1-10-15-19-28-25(26(8,9)21(6)16-11-2)24(27)20-23(12-3)18-17-22(7)29(13-4)14-5;1-2/h12,15-20H,3,10-11,13-14,27H2,1-2,4-9H3;1H3/p+1/b19-15+,21-16+;
InChIKeyNFWGAWUGYXDWSV-UNTJQPCVSA-O
XLogP7.09
TPSA41.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.15
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane with MolForge

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Related Compounds

(3Z)-5-N-[(Z)-2-[(E)-but-1-enyl]hex-3-enyl]-5-N-ethenyl-2-methyl-1-N-[(6E,8Z)-2-methyl-3-methyliminoundeca-1,4,6,8-tetraen-5-yl]hexa-3,5-diene-1,5-diamine
CID 173660703
(4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine
CID 142919820
(3Z,5E)-5,9,9-trimethyl-7-methylidene-N-[(3E)-3-[(E)-2-(methylideneamino)-1-[methyl(2-methylprop-2-enyl)amino]ethenyl]iminopenta-1,4-dien-2-yl]-3-[(Z)-prop-1-enyl]deca-3,5-dien-1-amine
CID 143346547
[(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium
CID 145477159
7-[(3Z,5Z,6E,8Z)-2-amino-6-ethenyl-7-methyl-5-propylidenedodeca-1,3,6,8-tetraen-3-yl]-2,4-dimethyl-N-propylazocin-3-amine
CID 153557030

Frequently Asked Questions

What is the IUPAC name of [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane?
The IUPAC name of [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane (CID 145477158) is [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane.
What is the SMILES notation for [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane?
The canonical SMILES for [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane is C=CC(/C=C\C(C)=[N+](CC)CC)=C\C(N)=C(/N/C=C/CC)C(C)(C)/C(C)=C/CC.CCl.
What is the InChIKey of [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane?
The InChIKey is NFWGAWUGYXDWSV-UNTJQPCVSA-O. The full InChI is InChI=1S/C26H43N3.CH3Cl/c1-10-15-19-28-25(26(8,9)21(6)16-11-2)24(27)20-23(12-3)18-17-22(7)29(13-4)14-5;1-2/h12,15-20H,3,10-11,13-14,27H2,1-2,4-9H3;1H3/p+1/b19-15+,21-16+;.
What are the key properties of [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane?
[(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane has a molecular weight of 449.15 g/mol, XLogP of 7.09, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium;chloromethane is sourced from PubChem (CID 145477158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).