potassium (2Z)-1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate

C40H49KN6O7S2 — CID 175667538

About potassium (2Z)-1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate

potassium (2Z)-1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate (PubChem CID 175667538) has the molecular formula C40H49KN6O7S2 and a molecular weight of 829.10 g/mol. Its IUPAC name is potassium (2Z)-1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate.

Molecular Properties

• Compound Name: potassium (2Z)-1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate
• PubChem CID: 175667538
• Molecular Formula: C40H49KN6O7S2
• Molecular Weight: 829.10 g/mol
• Exact Mass: 828.27
• IUPAC Name: potassium (2Z)-1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate
• SMILES: C[N+]1=C(/C=C/C2=C/C(=C/C=C3\N(CCCCCC(=O)NCCCN=[N+]=[N-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.[K+]
• InChI: InChI=1S/C40H50N6O7S2.K/c1-39(2)32-26-30(54(48,49)50)16-18-34(32)45(5)36(39)20-14-28-11-9-12-29(25-28)15-21-37-40(3,4)33-27-31(55(51,52)53)17-19-35(33)46(37)24-8-6-7-13-38(47)42-22-10-23-43-44-41;/h14-21,25-27H,6-13,22-24H2,1-5H3,(H2-,42,47,48,49,50,51,52,53);/q;+1/p-1
• InChIKey: UFPWBSQENSNYIX-UHFFFAOYSA-M
• XLogP: 4.16
• TPSA: 198.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	829.10
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium (2Z)-1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate?

The IUPAC name of potassium (2Z)-1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate (CID 175667538) is potassium (2Z)-1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate.

What is the SMILES notation for potassium (2Z)-1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate?

The canonical SMILES for potassium (2Z)-1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate is C[N+]1=C(/C=C/C2=C/C(=C/C=C3\N(CCCCCC(=O)NCCCN=[N+]=[N-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.[K+].

What is the InChIKey of potassium (2Z)-1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate?

The InChIKey is UFPWBSQENSNYIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H50N6O7S2.K/c1-39(2)32-26-30(54(48,49)50)16-18-34(32)45(5)36(39)20-14-28-11-9-12-29(25-28)15-21-37-40(3,4)33-27-31(55(51,52)53)17-19-35(33)46(37)24-8-6-7-13-38(47)42-22-10-23-43-44-41;/h14-21,25-27H,6-13,22-24H2,1-5H3,(H2-,42,47,48,49,50,51,52,53);/q;+1/p-1.

What are the key properties of potassium (2Z)-1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate?

potassium (2Z)-1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate has a molecular weight of 829.10 g/mol, XLogP of 4.16, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium (2Z)-1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate is sourced from PubChem (CID 175667538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).