(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate

C32H39N3O7S3 — CID 46912814

About (2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate

(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate (PubChem CID 46912814) has the molecular formula C32H39N3O7S3 and a molecular weight of 673.88 g/mol. Its IUPAC name is (2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate
• PubChem CID: 46912814
• Molecular Formula: C32H39N3O7S3
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.20
• IUPAC Name: (2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate
• SMILES: C[n+]1c(/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)sc2cc(S(=O)(=O)N3CCCCC3)ccc21
• InChI: InChI=1S/C32H39N3O7S3/c1-32(2)25-21-24(45(40,41)42)15-16-26(25)35(20-9-4-6-13-31(36)37)29(32)11-10-12-30-33(3)27-17-14-23(22-28(27)43-30)44(38,39)34-18-7-5-8-19-34/h10-12,14-17,21-22H,4-9,13,18-20H2,1-3H3,(H-,36,37,40,41,42)
• InChIKey: XUFJVAWKXMPFTO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 139.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.88
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate?

The IUPAC name of (2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate (CID 46912814) is (2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate.

What is the SMILES notation for (2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate?

The canonical SMILES for (2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate is C[n+]1c(/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)sc2cc(S(=O)(=O)N3CCCCC3)ccc21.

What is the InChIKey of (2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate?

The InChIKey is XUFJVAWKXMPFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O7S3/c1-32(2)25-21-24(45(40,41)42)15-16-26(25)35(20-9-4-6-13-31(36)37)29(32)11-10-12-30-33(3)27-17-14-23(22-28(27)43-30)44(38,39)34-18-7-5-8-19-34/h10-12,14-17,21-22H,4-9,13,18-20H2,1-3H3,(H-,36,37,40,41,42).

What are the key properties of (2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate?

(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate has a molecular weight of 673.88 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate is sourced from PubChem (CID 46912814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).