39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate

About 39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate

39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate (PubChem CID 72579211) has the molecular formula C46H62N4O13S3 and a molecular weight of 975.22 g/mol. Its IUPAC name is 39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate.

Molecular Properties

Compound Name	39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate
PubChem CID	72579211
Molecular Formula	C46H62N4O13S3
Molecular Weight	975.22 g/mol
Exact Mass	974.35
IUPAC Name	39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate
SMILES	CC1(CCCCCC(=O)O)C2=CC=CC=CC3=[N+](CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCCCC(=O)NCCNC(=O)CCCCCN2c2ccc(S(=O)(=O)[O-])cc21
InChI	InChI=1S/C46H62N4O13S3/c1-45(26-13-5-11-20-44(53)54)36-32-34(65(58,59)60)21-23-38(36)49-29-14-6-10-19-43(52)48-28-27-47-42(51)18-9-4-12-25-46(2)37-33-35(66(61,62)63)22-24-39(37)50(30-15-31-64(55,56)57)41(46)17-8-3-7-16-40(45)49/h3,7-8,16-17,21-24,32-33H,4-6,9-15,18-20,25-31H2,1-2H3,(H5-,47,48,51,52,53,54,55,56,57,58,59,60,61,62,63)
InChIKey	WXEHJEDTVDHAIT-UHFFFAOYSA-N
XLogP	6.04
TPSA	267.69 Å²
H-Bond Donors	5
H-Bond Acceptors	11
Rotatable Bonds	12
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.22
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate?

The IUPAC name of 39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate (CID 72579211) is 39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate.

What is the SMILES notation for 39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate?

The canonical SMILES for 39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate is CC1(CCCCCC(=O)O)C2=CC=CC=CC3=[N+](CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCCCC(=O)NCCNC(=O)CCCCCN2c2ccc(S(=O)(=O)[O-])cc21.

What is the InChIKey of 39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate?

The InChIKey is WXEHJEDTVDHAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N4O13S3/c1-45(26-13-5-11-20-44(53)54)36-32-34(65(58,59)60)21-23-38(36)49-29-14-6-10-19-43(52)48-28-27-47-42(51)18-9-4-12-25-46(2)37-33-35(66(61,62)63)22-24-39(37)50(30-15-31-64(55,56)57)41(46)17-8-3-7-16-40(45)49/h3,7-8,16-17,21-24,32-33H,4-6,9-15,18-20,25-31H2,1-2H3,(H5-,47,48,51,52,53,54,55,56,57,58,59,60,61,62,63).

What are the key properties of 39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate?

39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate has a molecular weight of 975.22 g/mol, XLogP of 6.04, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-36-sulfonate is sourced from PubChem (CID 72579211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).