tripotassium;(2E)-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate

C48H48K3N3O13S4 — CID 175667548

About tripotassium;(2E)-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate

tripotassium;(2E)-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate (PubChem CID 175667548) has the molecular formula C48H48K3N3O13S4 and a molecular weight of 1120.48 g/mol. Its IUPAC name is tripotassium;(2E)-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: tripotassium;(2E)-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate
• PubChem CID: 175667548
• Molecular Formula: C48H48K3N3O13S4
• Molecular Weight: 1120.48 g/mol
• Exact Mass: 1119.10
• IUPAC Name: tripotassium;(2E)-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate
• SMILES: C#CCNC(=O)CCCCCN1/C(=C/C=C2\C=C(/C=C/C3=[N+](C)c4ccc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.[K+].[K+].[K+]
• InChI: InChI=1S/C48H51N3O13S4.3K/c1-7-23-49-44(52)14-9-8-10-24-51-39-20-18-35-37(27-33(66(56,57)58)29-41(35)68(62,63)64)46(39)48(4,5)43(51)22-16-31-13-11-12-30(25-31)15-21-42-47(2,3)45-36-26-32(65(53,54)55)28-40(67(59,60)61)34(36)17-19-38(45)50(42)6;;;/h1,15-22,25-29H,8-14,23-24H2,2-6H3,(H4-,49,52,53,54,55,56,57,58,59,60,61,62,63,64);;;/q;3*+1/p-3
• InChIKey: CSMVGXVYMGBYSA-UHFFFAOYSA-K
• XLogP: -2.79
• TPSA: 264.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.48
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tripotassium;(2E)-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate?

The IUPAC name of tripotassium;(2E)-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate (CID 175667548) is tripotassium;(2E)-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate.

What is the SMILES notation for tripotassium;(2E)-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate?

The canonical SMILES for tripotassium;(2E)-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate is C#CCNC(=O)CCCCCN1/C(=C/C=C2\C=C(/C=C/C3=[N+](C)c4ccc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.[K+].[K+].[K+].

What is the InChIKey of tripotassium;(2E)-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate?

The InChIKey is CSMVGXVYMGBYSA-UHFFFAOYSA-K. The full InChI is InChI=1S/C48H51N3O13S4.3K/c1-7-23-49-44(52)14-9-8-10-24-51-39-20-18-35-37(27-33(66(56,57)58)29-41(35)68(62,63)64)46(39)48(4,5)43(51)22-16-31-13-11-12-30(25-31)15-21-42-47(2,3)45-36-26-32(65(53,54)55)28-40(67(59,60)61)34(36)17-19-38(45)50(42)6;;;/h1,15-22,25-29H,8-14,23-24H2,2-6H3,(H4-,49,52,53,54,55,56,57,58,59,60,61,62,63,64);;;/q;3*+1/p-3.

What are the key properties of tripotassium;(2E)-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate?

tripotassium;(2E)-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate has a molecular weight of 1120.48 g/mol, XLogP of -2.79, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tripotassium;(2E)-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 175667548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).