3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate

C29H32N2O12S2 — CID 162340948

About 3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate

3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate (PubChem CID 162340948) has the molecular formula C29H32N2O12S2 and a molecular weight of 664.71 g/mol. Its IUPAC name is 3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate.

Molecular Properties

• Compound Name: 3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate
• PubChem CID: 162340948
• Molecular Formula: C29H32N2O12S2
• Molecular Weight: 664.71 g/mol
• Exact Mass: 664.14
• IUPAC Name: 3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate
• SMILES: O=C(O)CCCCCN1C(=C/C=C/c2oc3ccc(S(=O)(=O)[O-])cc3[n+]2CCCCCC(=O)O)Oc2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C29H32N2O12S2/c32-28(33)10-3-1-5-16-30-22-18-20(44(36,37)38)12-14-24(22)42-26(30)8-7-9-27-31(17-6-2-4-11-29(34)35)23-19-21(45(39,40)41)13-15-25(23)43-27/h7-9,12-15,18-19H,1-6,10-11,16-17H2,(H3-,32,33,34,35,36,37,38,39,40,41)
• InChIKey: SXVPUIITLHRLSU-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 215.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.71
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate?

The IUPAC name of 3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate (CID 162340948) is 3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate.

What is the SMILES notation for 3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate?

The canonical SMILES for 3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate is O=C(O)CCCCCN1C(=C/C=C/c2oc3ccc(S(=O)(=O)[O-])cc3[n+]2CCCCCC(=O)O)Oc2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate?

The InChIKey is SXVPUIITLHRLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O12S2/c32-28(33)10-3-1-5-16-30-22-18-20(44(36,37)38)12-14-24(22)42-26(30)8-7-9-27-31(17-6-2-4-11-29(34)35)23-19-21(45(39,40)41)13-15-25(23)43-27/h7-9,12-15,18-19H,1-6,10-11,16-17H2,(H3-,32,33,34,35,36,37,38,39,40,41).

What are the key properties of 3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate?

3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate has a molecular weight of 664.71 g/mol, XLogP of 3.91, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate is sourced from PubChem (CID 162340948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).