5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol

C38H50Cl2N10O6 — CID 162752353

IUPAC5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol
SMILESCC.CNc1cc(CCCc2cc(NC)c(C(=O)O)cc2Cl)c(Cl)cc1C=O.CO.N/C(C=O)=C\C=C(/N)n1ccnc1.N/C(C=O)=C\C=C(/N)n1ccnc1
InChIInChI=1S/C19H20Cl2N2O3.2C8H10N4O.C2H6.CH4O/c1-22-17-7-11(15(20)6-13(17)10-24)4-3-5-12-8-18(23-2)14(19(25)26)9-16(12)21;2*9-7(5-13)1-2-8(10)12-4-3-11-6-12;2*1-2/h6-10,22-23H,3-5H2,1-2H3,(H,25,26);2*1-6H,9-10H2;1-2H3;2H,1H3/b;2*7-1-,8-2+;;
InChIKeyJFTOROLGTZZPAX-OYQJCDJDSA-N
MW813.79 g/mol
LogP4.76
Rot. Bonds14

About 5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol

5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol (PubChem CID 162752353) has the molecular formula C38H50Cl2N10O6 and a molecular weight of 813.79 g/mol. Its IUPAC name is 5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol.

Molecular Properties

Compound Name5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol
PubChem CID162752353
Molecular FormulaC38H50Cl2N10O6
Molecular Weight813.79 g/mol
Exact Mass812.33
IUPAC Name5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol
SMILESCC.CNc1cc(CCCc2cc(NC)c(C(=O)O)cc2Cl)c(Cl)cc1C=O.CO.N/C(C=O)=C\C=C(/N)n1ccnc1.N/C(C=O)=C\C=C(/N)n1ccnc1
InChIInChI=1S/C19H20Cl2N2O3.2C8H10N4O.C2H6.CH4O/c1-22-17-7-11(15(20)6-13(17)10-24)4-3-5-12-8-18(23-2)14(19(25)26)9-16(12)21;2*9-7(5-13)1-2-8(10)12-4-3-11-6-12;2*1-2/h6-10,22-23H,3-5H2,1-2H3,(H,25,26);2*1-6H,9-10H2;1-2H3;2H,1H3/b;2*7-1-,8-2+;;
InChIKeyJFTOROLGTZZPAX-OYQJCDJDSA-N
XLogP4.76
TPSA272.52 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.79
LogP ≤ 54.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid
CID 162752055
4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)
CID 162752067
4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)
CID 162752186
(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite
CID 162752177
4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid
CID 162752021
4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide
CID 162752239
2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid
CID 162752423
5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde)
CID 162752172
tert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate
CID 156642632
5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013244
5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid
CID 162752140
4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752184

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol?
The IUPAC name of 5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol (CID 162752353) is 5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol.
What is the SMILES notation for 5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol?
The canonical SMILES for 5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol is CC.CNc1cc(CCCc2cc(NC)c(C(=O)O)cc2Cl)c(Cl)cc1C=O.CO.N/C(C=O)=C\C=C(/N)n1ccnc1.N/C(C=O)=C\C=C(/N)n1ccnc1.
What is the InChIKey of 5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol?
The InChIKey is JFTOROLGTZZPAX-OYQJCDJDSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3.2C8H10N4O.C2H6.CH4O/c1-22-17-7-11(15(20)6-13(17)10-24)4-3-5-12-8-18(23-2)14(19(25)26)9-16(12)21;2*9-7(5-13)1-2-8(10)12-4-3-11-6-12;2*1-2/h6-10,22-23H,3-5H2,1-2H3,(H,25,26);2*1-6H,9-10H2;1-2H3;2H,1H3/b;2*7-1-,8-2+;;.
What are the key properties of 5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol?
5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol has a molecular weight of 813.79 g/mol, XLogP of 4.76, 14 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol is sourced from PubChem (CID 162752353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).