1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

C104H139N24O17S3+ — CID 118474099

About 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118474099) has the molecular formula C104H139N24O17S3+ and a molecular weight of 2093.61 g/mol. Its IUPAC name is 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]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-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118474099
• Molecular Formula: C104H139N24O17S3+
• Molecular Weight: 2093.61 g/mol
• Exact Mass: 2091.99
• IUPAC Name: 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3c(cc(-c4cc(C(=O)NCC)nc(C(=O)NCCCCCC(=O)NC5CCN(c6nc(N7CCC(N)CC7)nc(N7CCC(C(=O)O)CC7)n6)CC5)c4)c4ccccc34)C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCCCC6)nc(N6CCC(N)CC6)n5)CC4)nc(C(=O)NCCS(=O)(=O)O)c3)c3ccc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C104H138N24O17S3/c1-7-43-127-86(104(5,6)81-65-78(75-29-28-73(148(143,144)145)63-79(75)91(81)127)68-61-84(114-85(62-68)95(134)110-42-58-147(140,141)142)94(133)109-41-17-10-13-27-88(129)111-71-36-53-125(54-37-71)101-116-97(121-44-18-11-19-45-121)115-99(119-101)123-49-32-69(105)33-50-123)24-20-25-87-103(3,4)80-64-77(74-22-14-15-23-76(74)90(80)128(87)46-21-57-146(137,138)139)67-59-82(92(131)107-8-2)113-83(60-67)93(132)108-40-16-9-12-26-89(130)112-72-38-55-126(56-39-72)102-118-98(122-47-30-66(31-48-122)96(135)136)117-100(120-102)124-51-34-70(106)35-52-124/h14-15,20,22-25,28-29,59-66,69-72H,7-13,16-19,21,26-27,30-58,105-106H2,1-6H3,(H9-,107,108,109,110,111,112,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145)/p+1
• InChIKey: NSMLGDVMNFMZDG-UHFFFAOYSA-O
• XLogP: 9.70
• TPSA: 555.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 40
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2093.61
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]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-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (CID 118474099) is 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]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-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]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-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is CCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3c(cc(-c4cc(C(=O)NCC)nc(C(=O)NCCCCCC(=O)NC5CCN(c6nc(N7CCC(N)CC7)nc(N7CCC(C(=O)O)CC7)n6)CC5)c4)c4ccccc34)C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCCCC6)nc(N6CCC(N)CC6)n5)CC4)nc(C(=O)NCCS(=O)(=O)O)c3)c3ccc(S(=O)(=O)O)cc3c21.

What is the InChIKey of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is NSMLGDVMNFMZDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C104H138N24O17S3/c1-7-43-127-86(104(5,6)81-65-78(75-29-28-73(148(143,144)145)63-79(75)91(81)127)68-61-84(114-85(62-68)95(134)110-42-58-147(140,141)142)94(133)109-41-17-10-13-27-88(129)111-71-36-53-125(54-37-71)101-116-97(121-44-18-11-19-45-121)115-99(119-101)123-49-32-69(105)33-50-123)24-20-25-87-103(3,4)80-64-77(74-22-14-15-23-76(74)90(80)128(87)46-21-57-146(137,138)139)67-59-82(92(131)107-8-2)113-83(60-67)93(132)108-40-16-9-12-26-89(130)112-72-38-55-126(56-39-72)102-118-98(122-47-30-66(31-48-122)96(135)136)117-100(120-102)124-51-34-70(106)35-52-124/h14-15,20,22-25,28-29,59-66,69-72H,7-13,16-19,21,26-27,30-58,105-106H2,1-6H3,(H9-,107,108,109,110,111,112,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145)/p+1.

What are the key properties of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?

1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 2093.61 g/mol, XLogP of 9.70, 40 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[2-[(E,3E)-3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-5-yl]-6-(ethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118474099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).