2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C45H62N3O15S3+ — CID 123459653

About 2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 123459653) has the molecular formula C45H62N3O15S3+ and a molecular weight of 981.20 g/mol. Its IUPAC name is 2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• PubChem CID: 123459653
• Molecular Formula: C45H62N3O15S3+
• Molecular Weight: 981.20 g/mol
• Exact Mass: 980.33
• IUPAC Name: 2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• SMILES: COCC[N+]1=C(C=CC=C2N(C(C)(C)CC(C)(C)CCC(=O)On3c(O)ccc3O)c3ccc(S(=O)(=O)OC)cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C45H61N3O15S3/c1-42(2,22-20-41(51)63-48-39(49)18-19-40(48)50)30-43(3,4)47-36-17-15-32(66(58,59)62-9)29-34(36)45(6,23-25-60-7)38(47)13-10-12-37-44(5,21-11-27-64(52,53)54)33-28-31(65(55,56)57)14-16-35(33)46(37)24-26-61-8/h10,12-19,28-29H,11,20-27,30H2,1-9H3,(H3-,49,50,52,53,54,55,56,57)/p+1
• InChIKey: ARJWPXAEOWAIGU-UHFFFAOYSA-O
• XLogP: 6.04
• TPSA: 248.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.20
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 123459653) is 2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

What is the SMILES notation for 2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The canonical SMILES for 2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is COCC[N+]1=C(C=CC=C2N(C(C)(C)CC(C)(C)CCC(=O)On3c(O)ccc3O)c3ccc(S(=O)(=O)OC)cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The InChIKey is ARJWPXAEOWAIGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H61N3O15S3/c1-42(2,22-20-41(51)63-48-39(49)18-19-40(48)50)30-43(3,4)47-36-17-15-32(66(58,59)62-9)29-34(36)45(6,23-25-60-7)38(47)13-10-12-37-44(5,21-11-27-64(52,53)54)33-28-31(65(55,56)57)14-16-35(33)46(37)24-26-61-8/h10,12-19,28-29H,11,20-27,30H2,1-9H3,(H3-,49,50,52,53,54,55,56,57)/p+1.

What are the key properties of 2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 981.20 g/mol, XLogP of 6.04, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[7-(2,5-dihydroxypyrrol-1-yl)oxy-2,4,4-trimethyl-7-oxoheptan-2-yl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-2-ylidene]prop-1-enyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 123459653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).