(2E)-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid

C40H48N3O7S2+ — CID 175667545

About (2E)-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid

(2E)-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid (PubChem CID 175667545) has the molecular formula C40H48N3O7S2+ and a molecular weight of 746.97 g/mol. Its IUPAC name is (2E)-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid
• PubChem CID: 175667545
• Molecular Formula: C40H48N3O7S2+
• Molecular Weight: 746.97 g/mol
• Exact Mass: 746.29
• IUPAC Name: (2E)-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid
• SMILES: C#CCNC(=O)CCCCCN1/C(=C/C=C2/C=C(/C=C\C3=[N+](C)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C40H47N3O7S2/c1-7-23-41-38(44)14-9-8-10-24-43-35-20-18-31(52(48,49)50)27-33(35)40(4,5)37(43)22-16-29-13-11-12-28(25-29)15-21-36-39(2,3)32-26-30(51(45,46)47)17-19-34(32)42(36)6/h1,15-22,25-27H,8-14,23-24H2,2-6H3,(H2-,41,44,45,46,47,48,49,50)/p+1
• InChIKey: MUENJVFYRXNHST-UHFFFAOYSA-O
• XLogP: 6.77
• TPSA: 144.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.97
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (2E)-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid?

The IUPAC name of (2E)-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid (CID 175667545) is (2E)-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid.

What is the SMILES notation for (2E)-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid?

The canonical SMILES for (2E)-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid is C#CCNC(=O)CCCCCN1/C(=C/C=C2/C=C(/C=C\C3=[N+](C)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid?

The InChIKey is MUENJVFYRXNHST-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H47N3O7S2/c1-7-23-41-38(44)14-9-8-10-24-43-35-20-18-31(52(48,49)50)27-33(35)40(4,5)37(43)22-16-29-13-11-12-28(25-29)15-21-36-39(2,3)32-26-30(51(45,46)47)17-19-34(32)42(36)6/h1,15-22,25-27H,8-14,23-24H2,2-6H3,(H2-,41,44,45,46,47,48,49,50)/p+1.

What are the key properties of (2E)-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid?

(2E)-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid has a molecular weight of 746.97 g/mol, XLogP of 6.77, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonic acid is sourced from PubChem (CID 175667545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).