12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid

C44H60N3O12S3+ — CID 90988838

About 12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid

12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid (PubChem CID 90988838) has the molecular formula C44H60N3O12S3+ and a molecular weight of 919.17 g/mol. Its IUPAC name is 12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid.

Molecular Properties

• Compound Name: 12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid
• PubChem CID: 90988838
• Molecular Formula: C44H60N3O12S3+
• Molecular Weight: 919.17 g/mol
• Exact Mass: 918.33
• IUPAC Name: 12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid
• SMILES: CC1(C)C(=CC=CC=CC=CC2=[N+](CCS(=O)(=O)O)c3ccc(C(=O)NCCCCCCCCCCCC(=O)O)cc3C2(C)C)N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C44H59N3O12S3/c1-43(2)35-31-33(42(50)45-26-18-14-9-7-5-6-8-13-17-21-41(48)49)22-24-37(35)46(27-29-60(51,52)53)39(43)19-15-11-10-12-16-20-40-44(3,4)36-32-34(62(57,58)59)23-25-38(36)47(40)28-30-61(54,55)56/h10-12,15-16,19-20,22-25,31-32H,5-9,13-14,17-18,21,26-30H2,1-4H3,(H4-,45,48,49,50,51,52,53,54,55,56,57,58,59)/p+1
• InChIKey: UYBHMTGPMXADTK-UHFFFAOYSA-O
• XLogP: 7.15
• TPSA: 235.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.17
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid?

The IUPAC name of 12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid (CID 90988838) is 12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid.

What is the SMILES notation for 12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid?

The canonical SMILES for 12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid is CC1(C)C(=CC=CC=CC=CC2=[N+](CCS(=O)(=O)O)c3ccc(C(=O)NCCCCCCCCCCCC(=O)O)cc3C2(C)C)N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid?

The InChIKey is UYBHMTGPMXADTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H59N3O12S3/c1-43(2)35-31-33(42(50)45-26-18-14-9-7-5-6-8-13-17-21-41(48)49)22-24-37(35)46(27-29-60(51,52)53)39(43)19-15-11-10-12-16-20-40-44(3,4)36-32-34(62(57,58)59)23-25-38(36)47(40)28-30-61(54,55)56/h10-12,15-16,19-20,22-25,31-32H,5-9,13-14,17-18,21,26-30H2,1-4H3,(H4-,45,48,49,50,51,52,53,54,55,56,57,58,59)/p+1.

What are the key properties of 12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid?

12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid has a molecular weight of 919.17 g/mol, XLogP of 7.15, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid is sourced from PubChem (CID 90988838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).