sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

C38H45N2NaO9S2 — CID 139031396

About sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (PubChem CID 139031396) has the molecular formula C38H45N2NaO9S2 and a molecular weight of 760.91 g/mol. Its IUPAC name is sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• PubChem CID: 139031396
• Molecular Formula: C38H45N2NaO9S2
• Molecular Weight: 760.91 g/mol
• Exact Mass: 760.25
• IUPAC Name: sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• SMILES: CC(C)(C)C1=CC(=CC=CC2=[N+](CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCC(=O)O)c2cc3c4c(c2O1)CCCN4CCC3.[Na+]
• InChI: InChI=1S/C38H46N2O9S2.Na/c1-37(2,3)33-23-25(29-22-26-11-7-18-39-19-8-12-28(35(26)39)36(29)49-33)10-5-13-32-38(4,17-6-14-34(41)42)30-24-27(51(46,47)48)15-16-31(30)40(32)20-9-21-50(43,44)45;/h5,10,13,15-16,22-24H,6-9,11-12,14,17-21H2,1-4H3,(H2-,41,42,43,44,45,46,47,48);/q;+1/p-1
• InChIKey: SJHLXOGLOWIVBY-UHFFFAOYSA-M
• XLogP: 2.80
• TPSA: 167.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.91
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The IUPAC name of sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (CID 139031396) is sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

What is the SMILES notation for sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The canonical SMILES for sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is CC(C)(C)C1=CC(=CC=CC2=[N+](CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCC(=O)O)c2cc3c4c(c2O1)CCCN4CCC3.[Na+].

What is the InChIKey of sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The InChIKey is SJHLXOGLOWIVBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H46N2O9S2.Na/c1-37(2,3)33-23-25(29-22-26-11-7-18-39-19-8-12-28(35(26)39)36(29)49-33)10-5-13-32-38(4,17-6-14-34(41)42)30-24-27(51(46,47)48)15-16-31(30)40(32)20-9-21-50(43,44)45;/h5,10,13,15-16,22-24H,6-9,11-12,14,17-21H2,1-4H3,(H2-,41,42,43,44,45,46,47,48);/q;+1/p-1.

What are the key properties of sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate has a molecular weight of 760.91 g/mol, XLogP of 2.80, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 139031396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).