6-[2-[7-[3,7-bis(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

C49H59N2O10S2+ — CID 123680397

About 6-[2-[7-[3,7-bis(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

6-[2-[7-[3,7-bis(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (PubChem CID 123680397) has the molecular formula C49H59N2O10S2+ and a molecular weight of 900.15 g/mol. Its IUPAC name is 6-[2-[7-[3,7-bis(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[7-[3,7-bis(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• PubChem CID: 123680397
• Molecular Formula: C49H59N2O10S2+
• Molecular Weight: 900.15 g/mol
• Exact Mass: 899.36
• IUPAC Name: 6-[2-[7-[3,7-bis(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• SMILES: COCCc1ccc2c3c(ccc2c1)N(CCOC)C(=CC=CC=CC=CC1=[N+](CCCCCC(=O)O)c2ccc4cc(S(=O)(=O)O)ccc4c2C1(C)C)C3(C)CCCS(=O)(=O)O
• InChI: InChI=1S/C49H58N2O10S2/c1-48(2)43(50(28-13-9-12-17-45(52)53)41-24-20-37-34-38(63(57,58)59)21-23-39(37)46(41)48)15-10-7-6-8-11-16-44-49(3,27-14-32-62(54,55)56)47-40-22-18-35(26-30-60-4)33-36(40)19-25-42(47)51(44)29-31-61-5/h6-8,10-11,15-16,18-25,33-34H,9,12-14,17,26-32H2,1-5H3,(H2-,52,53,54,55,56,57,58,59)/p+1
• InChIKey: AMMLXJNMJYBCQF-UHFFFAOYSA-O
• XLogP: 9.09
• TPSA: 170.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.15
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 6-[2-[7-[3,7-bis(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[7-[3,7-bis(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (CID 123680397) is 6-[2-[7-[3,7-bis(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[7-[3,7-bis(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[7-[3,7-bis(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is COCCc1ccc2c3c(ccc2c1)N(CCOC)C(=CC=CC=CC=CC1=[N+](CCCCCC(=O)O)c2ccc4cc(S(=O)(=O)O)ccc4c2C1(C)C)C3(C)CCCS(=O)(=O)O.

What is the InChIKey of 6-[2-[7-[3,7-bis(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The InChIKey is AMMLXJNMJYBCQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H58N2O10S2/c1-48(2)43(50(28-13-9-12-17-45(52)53)41-24-20-37-34-38(63(57,58)59)21-23-39(37)46(41)48)15-10-7-6-8-11-16-44-49(3,27-14-32-62(54,55)56)47-40-22-18-35(26-30-60-4)33-36(40)19-25-42(47)51(44)29-31-61-5/h6-8,10-11,15-16,18-25,33-34H,9,12-14,17,26-32H2,1-5H3,(H2-,52,53,54,55,56,57,58,59)/p+1.

What are the key properties of 6-[2-[7-[3,7-bis(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

6-[2-[7-[3,7-bis(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid has a molecular weight of 900.15 g/mol, XLogP of 9.09, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-[3,7-bis(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 123680397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).