4-[[methyl-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]carbamoyl]oxymethyl]benzenesulfinic acid

C41H46N3O4S+ — CID 137169556

About 4-[[methyl-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]carbamoyl]oxymethyl]benzenesulfinic acid

4-[[methyl-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]carbamoyl]oxymethyl]benzenesulfinic acid (PubChem CID 137169556) has the molecular formula C41H46N3O4S+ and a molecular weight of 676.90 g/mol. Its IUPAC name is 4-[[methyl-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]carbamoyl]oxymethyl]benzenesulfinic acid.

Molecular Properties

• Compound Name: 4-[[methyl-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]carbamoyl]oxymethyl]benzenesulfinic acid
• PubChem CID: 137169556
• Molecular Formula: C41H46N3O4S+
• Molecular Weight: 676.90 g/mol
• Exact Mass: 676.32
• IUPAC Name: 4-[[methyl-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]carbamoyl]oxymethyl]benzenesulfinic acid
• SMILES: CN(C(=O)OCc1ccc(S(=O)O)cc1)C1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C
• InChI: InChI=1S/C41H45N3O4S/c1-40(2)32-15-8-10-17-34(32)42(5)36(40)25-21-29-13-12-14-30(22-26-37-41(3,4)33-16-9-11-18-35(33)43(37)6)38(29)44(7)39(45)48-27-28-19-23-31(24-20-28)49(46)47/h8-11,15-26H,12-14,27H2,1-7H3/p+1
• InChIKey: KEMMHTMPZJSDMQ-UHFFFAOYSA-O
• XLogP: 8.77
• TPSA: 73.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.90
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]carbamoyl]oxymethyl]benzenesulfinic acid?

The IUPAC name of 4-[[methyl-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]carbamoyl]oxymethyl]benzenesulfinic acid (CID 137169556) is 4-[[methyl-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]carbamoyl]oxymethyl]benzenesulfinic acid.

What is the SMILES notation for 4-[[methyl-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]carbamoyl]oxymethyl]benzenesulfinic acid?

The canonical SMILES for 4-[[methyl-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]carbamoyl]oxymethyl]benzenesulfinic acid is CN(C(=O)OCc1ccc(S(=O)O)cc1)C1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C.

What is the InChIKey of 4-[[methyl-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]carbamoyl]oxymethyl]benzenesulfinic acid?

The InChIKey is KEMMHTMPZJSDMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H45N3O4S/c1-40(2)32-15-8-10-17-34(32)42(5)36(40)25-21-29-13-12-14-30(22-26-37-41(3,4)33-16-9-11-18-35(33)43(37)6)38(29)44(7)39(45)48-27-28-19-23-31(24-20-28)49(46)47/h8-11,15-26H,12-14,27H2,1-7H3/p+1.

What are the key properties of 4-[[methyl-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]carbamoyl]oxymethyl]benzenesulfinic acid?

4-[[methyl-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]carbamoyl]oxymethyl]benzenesulfinic acid has a molecular weight of 676.90 g/mol, XLogP of 8.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[methyl-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]carbamoyl]oxymethyl]benzenesulfinic acid is sourced from PubChem (CID 137169556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).