1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[5-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

C63H81N10O21S6+ — CID 163524387

About 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[5-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6,8-disulfobenzo[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-[5-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 163524387) has the molecular formula C63H81N10O21S6+ and a molecular weight of 1506.79 g/mol. Its IUPAC name is 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[5-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[5-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 163524387
• Molecular Formula: C63H81N10O21S6+
• Molecular Weight: 1506.79 g/mol
• Exact Mass: 1505.39
• IUPAC Name: 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[5-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CC1(C)C(C=CC=CC=C2N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)=[N+](CCCCCC(=O)NC2CCN(c3nc(N4CCC(N)CC4)nc(N4CCC(C(=O)O)CC4)n3)CC2)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C63H80N10O21S6/c1-62(2)53(12-6-4-7-13-54-63(3,25-10-34-95(77,78)79)57-48-37-44(98(86,87)88)39-52(100(92,93)94)46(48)16-18-50(57)73(54)27-11-35-96(80,81)82)72(49-17-15-45-47(56(49)62)36-43(97(83,84)85)38-51(45)99(89,90)91)26-9-5-8-14-55(74)65-42-23-32-71(33-24-42)61-67-59(69-28-19-40(20-29-69)58(75)76)66-60(68-61)70-30-21-41(64)22-31-70/h4,6-7,12-13,15-18,36-42H,5,8-11,14,19-35,64H2,1-3H3,(H7-,65,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94)/p+1
• InChIKey: DNMKHSORGBVKJB-UHFFFAOYSA-O
• XLogP: 5.84
• TPSA: 473.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1506.79
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[5-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6,8-disulfobenzo[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-[5-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (CID 163524387) is 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[5-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6,8-disulfobenzo[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-[5-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6,8-disulfobenzo[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-[5-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is CC1(C)C(C=CC=CC=C2N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)=[N+](CCCCCC(=O)NC2CCN(c3nc(N4CCC(N)CC4)nc(N4CCC(C(=O)O)CC4)n3)CC2)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[5-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is DNMKHSORGBVKJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H80N10O21S6/c1-62(2)53(12-6-4-7-13-54-63(3,25-10-34-95(77,78)79)57-48-37-44(98(86,87)88)39-52(100(92,93)94)46(48)16-18-50(57)73(54)27-11-35-96(80,81)82)72(49-17-15-45-47(56(49)62)36-43(97(83,84)85)38-51(45)99(89,90)91)26-9-5-8-14-55(74)65-42-23-32-71(33-24-42)61-67-59(69-28-19-40(20-29-69)58(75)76)66-60(68-61)70-30-21-41(64)22-31-70/h4,6-7,12-13,15-18,36-42H,5,8-11,14,19-35,64H2,1-3H3,(H7-,65,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94)/p+1.

What are the key properties of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[1,1-dimethyl-2-[5-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6,8-disulfobenzo[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-[5-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6,8-disulfobenzo[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 1506.79 g/mol, XLogP of 5.84, 26 rotatable bonds, 9 hydrogen bond donors, and 22 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-[5-[1-methyl-6,8-disulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-6,8-disulfobenzo[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 163524387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).