(2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride

C30H51ClN6O — CID 45266495

IUPAC(2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCc1c[n+](CCCN=C(N)N)cn1C.[Cl-]
InChIInChI=1S/C30H50N6O.ClH/c1-24(2)11-7-12-25(3)13-8-14-26(4)15-9-16-27(5)21-29(37)33-19-17-28-22-36(23-35(28)6)20-10-18-34-30(31)32;/h11,13,15,21-23H,7-10,12,14,16-20H2,1-6H3,(H4-,31,32,33,34,37);1H/b25-13+,26-15+,27-21+;
InChIKeyMEBIWDFCHLMLIE-UNVKNCIQSA-N
MW547.23 g/mol
LogP1.78
Rot. Bonds17

About (2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride

(2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride (PubChem CID 45266495) has the molecular formula C30H51ClN6O and a molecular weight of 547.23 g/mol. Its IUPAC name is (2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride.

Molecular Properties

Compound Name(2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride
PubChem CID45266495
Molecular FormulaC30H51ClN6O
Molecular Weight547.23 g/mol
Exact Mass546.38
IUPAC Name(2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCc1c[n+](CCCN=C(N)N)cn1C.[Cl-]
InChIInChI=1S/C30H50N6O.ClH/c1-24(2)11-7-12-25(3)13-8-14-26(4)15-9-16-27(5)21-29(37)33-19-17-28-22-36(23-35(28)6)20-10-18-34-30(31)32;/h11,13,15,21-23H,7-10,12,14,16-20H2,1-6H3,(H4-,31,32,33,34,37);1H/b25-13+,26-15+,27-21+;
InChIKeyMEBIWDFCHLMLIE-UNVKNCIQSA-N
XLogP1.78
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.23
LogP ≤ 51.78
H-Bond Donors ≤ 53
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride with MolForge

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Related Compounds

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CID 45266448
(2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide
CID 100927970
N-acetyl-3-methylhistamine
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(2E,6E,10E)-N-[2-[1-(3-Aminopropyl)-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide
CID 10698267
N-[2-[1-(2-fluoropropyl)imidazol-4-yl]ethyl]-2-methylpropanamide
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N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]acetamide
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CID 91700454
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(2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide
CID 10346263
diaminomethylidene-[3-[3-methyl-4-[2-[[(2E,4S,7Z)-4,8,12-trimethyltrideca-2,7,11-trienoyl]amino]ethyl]imidazol-1-ium-1-yl]propyl]azanium;bis(2,2,2-trifluoroacetate)
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CID 50976062

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride?
The IUPAC name of (2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride (CID 45266495) is (2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride.
What is the SMILES notation for (2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride?
The canonical SMILES for (2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCc1c[n+](CCCN=C(N)N)cn1C.[Cl-].
What is the InChIKey of (2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride?
The InChIKey is MEBIWDFCHLMLIE-UNVKNCIQSA-N. The full InChI is InChI=1S/C30H50N6O.ClH/c1-24(2)11-7-12-25(3)13-8-14-26(4)15-9-16-27(5)21-29(37)33-19-17-28-22-36(23-35(28)6)20-10-18-34-30(31)32;/h11,13,15,21-23H,7-10,12,14,16-20H2,1-6H3,(H4-,31,32,33,34,37);1H/b25-13+,26-15+,27-21+;.
What are the key properties of (2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride?
(2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride has a molecular weight of 547.23 g/mol, XLogP of 1.78, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenamide chloride is sourced from PubChem (CID 45266495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).