(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 chloride

C29H49ClN4O — CID 45266448

IUPAC(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 chloride
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCc1c[n+](CCCN)cn1C.[Cl-]
InChIInChI=1S/C29H48N4O.ClH/c1-24(2)11-7-12-25(3)13-8-14-26(4)15-9-16-27(5)21-29(34)31-19-17-28-22-33(20-10-18-30)23-32(28)6;/h11,13,15,21-23H,7-10,12,14,16-20,30H2,1-6H3;1H/b25-13+,26-15+,27-21+;
InChIKeyLEKJYMGJMCASIU-UNVKNCIQSA-N
MW505.19 g/mol
LogP2.47
Rot. Bonds16

About (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 chloride

(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 chloride (PubChem CID 45266448) has the molecular formula C29H49ClN4O and a molecular weight of 505.19 g/mol. Its IUPAC name is (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 chloride.

Molecular Properties

Compound Name(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 chloride
PubChem CID45266448
Molecular FormulaC29H49ClN4O
Molecular Weight505.19 g/mol
Exact Mass504.36
IUPAC Name(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 chloride
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCc1c[n+](CCCN)cn1C.[Cl-]
InChIInChI=1S/C29H48N4O.ClH/c1-24(2)11-7-12-25(3)13-8-14-26(4)15-9-16-27(5)21-29(34)31-19-17-28-22-33(20-10-18-30)23-32(28)6;/h11,13,15,21-23H,7-10,12,14,16-20,30H2,1-6H3;1H/b25-13+,26-15+,27-21+;
InChIKeyLEKJYMGJMCASIU-UNVKNCIQSA-N
XLogP2.47
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.19
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (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 chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Stellettazole B
CID 45266495
(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
CID 53946677
N-(2-(1-Methyl-1H-imidazol-4-yl)ethyl)acetamide
CID 58503611
(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
CID 58213383
N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]acetamide
CID 89044179
Histamine, N,N'-diacetyl-
CID 91700454
5-hexyl-1-[2-(1H-imidazol-5-yl)ethyl]-3H-pyrrol-2-one
CID 132544695
(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)
CID 10818353
N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-N-(2-methylpropyl)acetamide
CID 50976062

Frequently Asked Questions

What is the IUPAC name of (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 chloride?
The IUPAC name of (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 chloride (CID 45266448) is (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 chloride.
What is the SMILES notation for (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 chloride?
The canonical SMILES for (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 chloride is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCc1c[n+](CCCN)cn1C.[Cl-].
What is the InChIKey of (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 chloride?
The InChIKey is LEKJYMGJMCASIU-UNVKNCIQSA-N. The full InChI is InChI=1S/C29H48N4O.ClH/c1-24(2)11-7-12-25(3)13-8-14-26(4)15-9-16-27(5)21-29(34)31-19-17-28-22-33(20-10-18-30)23-32(28)6;/h11,13,15,21-23H,7-10,12,14,16-20,30H2,1-6H3;1H/b25-13+,26-15+,27-21+;.
What are the key properties of (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 chloride?
(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 chloride has a molecular weight of 505.19 g/mol, XLogP of 2.47, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 chloride is sourced from PubChem (CID 45266448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).