3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-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-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate

C104H138N24O17S3 — CID 140695105

About 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-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-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate

3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-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-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 140695105) has the molecular formula C104H138N24O17S3 and a molecular weight of 2092.60 g/mol. Its IUPAC name is 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-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-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-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-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 140695105
• Molecular Formula: C104H138N24O17S3
• Molecular Weight: 2092.60 g/mol
• Exact Mass: 2090.98
• IUPAC Name: 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-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-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate
• 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)
• InChIKey: NSMLGDVMNFMZDG-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 558.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 40
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2092.60
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

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 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-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-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-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-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate (CID 140695105) is 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-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-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-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-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-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-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate 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 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-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-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is NSMLGDVMNFMZDG-UHFFFAOYSA-N. 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).

What are the key properties of 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-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-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate?

3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-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-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 2092.60 g/mol, XLogP of 9.36, 40 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-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-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 140695105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).