1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

C63H81N10O12S3+ — CID 88558780

IUPAC1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESCCCC1(C)/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NC3CCN(c4nc(N5CCC(N)CC5)nc(N5CCC(C(=O)O)CC5)n4)CC3)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cccc3c21
InChIInChI=1S/C63H80N10O12S3/c1-5-32-63(4)54(73(34-14-41-86(77,78)79)50-25-23-46-48(57(50)63)16-13-18-52(46)88(83,84)85)20-9-6-8-19-53-62(2,3)56-47-15-12-17-51(87(80,81)82)45(47)22-24-49(56)72(53)33-11-7-10-21-55(74)65-44-30-39-71(40-31-44)61-67-59(69-35-26-42(27-36-69)58(75)76)66-60(68-61)70-37-28-43(64)29-38-70/h6,8-9,12-13,15-20,22-25,42-44H,5,7,10-11,14,21,26-41,64H2,1-4H3,(H4-,65,74,75,76,77,78,79,80,81,82,83,84,85)/p+1
InChIKeyOWXYTKFDWRJNSS-UHFFFAOYSA-O
MW1266.60 g/mol
LogP8.47
Rot. Bonds22

About 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 88558780) has the molecular formula C63H81N10O12S3+ and a molecular weight of 1266.60 g/mol. Its IUPAC name is 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
PubChem CID88558780
Molecular FormulaC63H81N10O12S3+
Molecular Weight1266.60 g/mol
Exact Mass1265.52
IUPAC Name1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESCCCC1(C)/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NC3CCN(c4nc(N5CCC(N)CC5)nc(N5CCC(C(=O)O)CC5)n4)CC3)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cccc3c21
InChIInChI=1S/C63H80N10O12S3/c1-5-32-63(4)54(73(34-14-41-86(77,78)79)50-25-23-46-48(57(50)63)16-13-18-52(46)88(83,84)85)20-9-6-8-19-53-62(2,3)56-47-15-12-17-51(87(80,81)82)45(47)22-24-49(56)72(53)33-11-7-10-21-55(74)65-44-30-39-71(40-31-44)61-67-59(69-35-26-42(27-36-69)58(75)76)66-60(68-61)70-37-28-43(64)29-38-70/h6,8-9,12-13,15-20,22-25,42-44H,5,7,10-11,14,21,26-41,64H2,1-4H3,(H4-,65,74,75,76,77,78,79,80,81,82,83,84,85)/p+1
InChIKeyOWXYTKFDWRJNSS-UHFFFAOYSA-O
XLogP8.47
TPSA310.17 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001266.60
LogP ≤ 58.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (CID 88558780) is 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is CCCC1(C)/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NC3CCN(c4nc(N5CCC(N)CC5)nc(N5CCC(C(=O)O)CC5)n4)CC3)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cccc3c21.
What is the InChIKey of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is OWXYTKFDWRJNSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H80N10O12S3/c1-5-32-63(4)54(73(34-14-41-86(77,78)79)50-25-23-46-48(57(50)63)16-13-18-52(46)88(83,84)85)20-9-6-8-19-53-62(2,3)56-47-15-12-17-51(87(80,81)82)45(47)22-24-49(56)72(53)33-11-7-10-21-55(74)65-44-30-39-71(40-31-44)61-67-59(69-35-26-42(27-36-69)58(75)76)66-60(68-61)70-37-28-43(64)29-38-70/h6,8-9,12-13,15-20,22-25,42-44H,5,7,10-11,14,21,26-41,64H2,1-4H3,(H4-,65,74,75,76,77,78,79,80,81,82,83,84,85)/p+1.
What are the key properties of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 1266.60 g/mol, XLogP of 8.47, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[(1E,3E,5E)-5-[1-methyl-1-propyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 88558780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).