(2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-7-[2-(ethylazaniumyl)-4,6-disulfonaphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-5-sulfobenzo[e]indole-7-sulfonate

C45H46N2O14S4 — CID 144556698

About (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-7-[2-(ethylazaniumyl)-4,6-disulfonaphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-5-sulfobenzo[e]indole-7-sulfonate

(2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-7-[2-(ethylazaniumyl)-4,6-disulfonaphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-5-sulfobenzo[e]indole-7-sulfonate (PubChem CID 144556698) has the molecular formula C45H46N2O14S4 and a molecular weight of 967.13 g/mol. Its IUPAC name is (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-7-[2-(ethylazaniumyl)-4,6-disulfonaphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-5-sulfobenzo[e]indole-7-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-7-[2-(ethylazaniumyl)-4,6-disulfonaphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-5-sulfobenzo[e]indole-7-sulfonate
• PubChem CID: 144556698
• Molecular Formula: C45H46N2O14S4
• Molecular Weight: 967.13 g/mol
• Exact Mass: 966.18
• IUPAC Name: (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-7-[2-(ethylazaniumyl)-4,6-disulfonaphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-5-sulfobenzo[e]indole-7-sulfonate
• SMILES: C=C(/C=C/C(=C/C=C1/N(CC)c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)[O-])ccc3c2C1(C)C)c1ccc(C(=O)O)cc1)C(C)(C)c1c([NH2+]CC)cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12
• InChI: InChI=1S/C45H46N2O14S4/c1-8-46-36-24-38(64(56,57)58)34-22-30(62(50,51)52)17-19-32(34)41(36)44(4,5)26(3)10-11-27(28-12-14-29(15-13-28)43(48)49)16-21-40-45(6,7)42-33-20-18-31(63(53,54)55)23-35(33)39(65(59,60)61)25-37(42)47(40)9-2/h10-25,46H,3,8-9H2,1-2,4-7H3,(H,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b11-10+,27-16-,40-21+
• InChIKey: XIRJJFJUIVRVFC-PNYIRXLGSA-N
• XLogP: 6.73
• TPSA: 277.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.13
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-7-[2-(ethylazaniumyl)-4,6-disulfonaphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-5-sulfobenzo[e]indole-7-sulfonate?

The IUPAC name of (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-7-[2-(ethylazaniumyl)-4,6-disulfonaphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-5-sulfobenzo[e]indole-7-sulfonate (CID 144556698) is (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-7-[2-(ethylazaniumyl)-4,6-disulfonaphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-5-sulfobenzo[e]indole-7-sulfonate.

What is the SMILES notation for (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-7-[2-(ethylazaniumyl)-4,6-disulfonaphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-5-sulfobenzo[e]indole-7-sulfonate?

The canonical SMILES for (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-7-[2-(ethylazaniumyl)-4,6-disulfonaphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-5-sulfobenzo[e]indole-7-sulfonate is C=C(/C=C/C(=C/C=C1/N(CC)c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)[O-])ccc3c2C1(C)C)c1ccc(C(=O)O)cc1)C(C)(C)c1c([NH2+]CC)cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12.

What is the InChIKey of (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-7-[2-(ethylazaniumyl)-4,6-disulfonaphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-5-sulfobenzo[e]indole-7-sulfonate?

The InChIKey is XIRJJFJUIVRVFC-PNYIRXLGSA-N. The full InChI is InChI=1S/C45H46N2O14S4/c1-8-46-36-24-38(64(56,57)58)34-22-30(62(50,51)52)17-19-32(34)41(36)44(4,5)26(3)10-11-27(28-12-14-29(15-13-28)43(48)49)16-21-40-45(6,7)42-33-20-18-31(63(53,54)55)23-35(33)39(65(59,60)61)25-37(42)47(40)9-2/h10-25,46H,3,8-9H2,1-2,4-7H3,(H,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b11-10+,27-16-,40-21+.

What are the key properties of (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-7-[2-(ethylazaniumyl)-4,6-disulfonaphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-5-sulfobenzo[e]indole-7-sulfonate?

(2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-7-[2-(ethylazaniumyl)-4,6-disulfonaphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-5-sulfobenzo[e]indole-7-sulfonate has a molecular weight of 967.13 g/mol, XLogP of 6.73, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z,4E)-3-(4-carboxyphenyl)-7-[2-(ethylazaniumyl)-4,6-disulfonaphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-5-sulfobenzo[e]indole-7-sulfonate is sourced from PubChem (CID 144556698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).