[6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium

C53H74N8O10+2 — CID 91270231

IUPAC[6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
SMILESCCN(CCN(CCN(CC(=O)O)C(CNCC(=O)O)Cc1ccc(NC(=O)CCCCC[N+](C)(C)CCC[n+]2ccc(C=C3Oc4ccccc4N3C)c3ccccc32)cc1)CC(=O)O)CC(=O)CO
InChIInChI=1S/C53H72N8O10/c1-5-57(36-44(63)39-62)26-27-58(37-52(67)68)28-29-60(38-53(69)70)43(34-54-35-51(65)66)32-40-19-21-42(22-20-40)55-49(64)18-7-6-12-30-61(3,4)31-13-24-59-25-23-41(45-14-8-9-15-46(45)59)33-50-56(2)47-16-10-11-17-48(47)71-50/h8-11,14-17,19-23,25,33,43,54,62H,5-7,12-13,18,24,26-32,34-39H2,1-4H3,(H2-2,55,64,65,66,67,68,69,70)/p+2
InChIKeyJSYCMPCQWTZTRJ-UHFFFAOYSA-P
MW983.22 g/mol
LogP3.86
Rot. Bonds33

About [6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium

[6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium (PubChem CID 91270231) has the molecular formula C53H74N8O10+2 and a molecular weight of 983.22 g/mol. Its IUPAC name is [6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium.

Molecular Properties

Compound Name[6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
PubChem CID91270231
Molecular FormulaC53H74N8O10+2
Molecular Weight983.22 g/mol
Exact Mass982.55
IUPAC Name[6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
SMILESCCN(CCN(CCN(CC(=O)O)C(CNCC(=O)O)Cc1ccc(NC(=O)CCCCC[N+](C)(C)CCC[n+]2ccc(C=C3Oc4ccccc4N3C)c3ccccc32)cc1)CC(=O)O)CC(=O)CO
InChIInChI=1S/C53H72N8O10/c1-5-57(36-44(63)39-62)26-27-58(37-52(67)68)28-29-60(38-53(69)70)43(34-54-35-51(65)66)32-40-19-21-42(22-20-40)55-49(64)18-7-6-12-30-61(3,4)31-13-24-59-25-23-41(45-14-8-9-15-46(45)59)33-50-56(2)47-16-10-11-17-48(47)71-50/h8-11,14-17,19-23,25,33,43,54,62H,5-7,12-13,18,24,26-32,34-39H2,1-4H3,(H2-2,55,64,65,66,67,68,69,70)/p+2
InChIKeyJSYCMPCQWTZTRJ-UHFFFAOYSA-P
XLogP3.86
TPSA216.40 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.22
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium?
The IUPAC name of [6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium (CID 91270231) is [6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium.
What is the SMILES notation for [6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium?
The canonical SMILES for [6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium is CCN(CCN(CCN(CC(=O)O)C(CNCC(=O)O)Cc1ccc(NC(=O)CCCCC[N+](C)(C)CCC[n+]2ccc(C=C3Oc4ccccc4N3C)c3ccccc32)cc1)CC(=O)O)CC(=O)CO.
What is the InChIKey of [6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium?
The InChIKey is JSYCMPCQWTZTRJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C53H72N8O10/c1-5-57(36-44(63)39-62)26-27-58(37-52(67)68)28-29-60(38-53(69)70)43(34-54-35-51(65)66)32-40-19-21-42(22-20-40)55-49(64)18-7-6-12-30-61(3,4)31-13-24-59-25-23-41(45-14-8-9-15-46(45)59)33-50-56(2)47-16-10-11-17-48(47)71-50/h8-11,14-17,19-23,25,33,43,54,62H,5-7,12-13,18,24,26-32,34-39H2,1-4H3,(H2-2,55,64,65,66,67,68,69,70)/p+2.
What are the key properties of [6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium?
[6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium has a molecular weight of 983.22 g/mol, XLogP of 3.86, 33 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-[ethyl-(3-hydroxy-2-oxopropyl)amino]ethyl]amino]ethyl]amino]propyl]anilino]-6-oxohexyl]-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium is sourced from PubChem (CID 91270231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).