2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate

C45H51N2O16S4-3 — CID 147694554

About 2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate

2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate (PubChem CID 147694554) has the molecular formula C45H51N2O16S4-3 and a molecular weight of 1004.17 g/mol. Its IUPAC name is 2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate.

Molecular Properties

• Compound Name: 2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate
• PubChem CID: 147694554
• Molecular Formula: C45H51N2O16S4-3
• Molecular Weight: 1004.17 g/mol
• Exact Mass: 1003.21
• IUPAC Name: 2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate
• SMILES: COCCc1cc(S(=O)(=O)[O-])c2ccc3c(c2c1)C(C)(CCCS(=O)(=O)[O-])C(=CC=CC1=[N+](CCCCCC(=O)O)c2ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c2C1(C)C)N3CCOC
• InChI: InChI=1S/C45H54N2O16S4/c1-44(2)39(46(20-8-6-7-13-41(48)49)35-16-14-32-34(42(35)44)27-30(65(53,54)55)28-38(32)67(59,60)61)11-9-12-40-45(3,19-10-24-64(50,51)52)43-33-25-29(18-22-62-4)26-37(66(56,57)58)31(33)15-17-36(43)47(40)21-23-63-5/h9,11-12,14-17,25-28H,6-8,10,13,18-24H2,1-5H3,(H4-,48,49,50,51,52,53,54,55,56,57,58,59,60,61)/p-3
• InChIKey: GRQDRMUIYKDCSR-UHFFFAOYSA-K
• XLogP: 5.11
• TPSA: 290.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.17
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

The IUPAC name of 2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate (CID 147694554) is 2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate.

What is the SMILES notation for 2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

The canonical SMILES for 2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate is COCCc1cc(S(=O)(=O)[O-])c2ccc3c(c2c1)C(C)(CCCS(=O)(=O)[O-])C(=CC=CC1=[N+](CCCCCC(=O)O)c2ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c2C1(C)C)N3CCOC.

What is the InChIKey of 2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

The InChIKey is GRQDRMUIYKDCSR-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H54N2O16S4/c1-44(2)39(46(20-8-6-7-13-41(48)49)35-16-14-32-34(42(35)44)27-30(65(53,54)55)28-38(32)67(59,60)61)11-9-12-40-45(3,19-10-24-64(50,51)52)43-33-25-29(18-22-62-4)26-37(66(56,57)58)31(33)15-17-36(43)47(40)21-23-63-5/h9,11-12,14-17,25-28H,6-8,10,13,18-24H2,1-5H3,(H4-,48,49,50,51,52,53,54,55,56,57,58,59,60,61)/p-3.

What are the key properties of 2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate has a molecular weight of 1004.17 g/mol, XLogP of 5.11, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate is sourced from PubChem (CID 147694554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).