6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-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-decaen-39-yl]hexanoic acid

About 6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-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-decaen-39-yl]hexanoic acid

6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-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-decaen-39-yl]hexanoic acid (PubChem CID 59855483) has the molecular formula C46H63N4O13S3+ and a molecular weight of 976.23 g/mol. Its IUPAC name is 6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-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-decaen-39-yl]hexanoic acid.

Molecular Properties

Compound Name	6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-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-decaen-39-yl]hexanoic acid
PubChem CID	59855483
Molecular Formula	C46H63N4O13S3+
Molecular Weight	976.23 g/mol
Exact Mass	975.35
IUPAC Name	6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-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-decaen-39-yl]hexanoic acid
SMILES	CC12CCCCCC(=O)NCCNC(=O)CCCCCN3/C(=C/C=C/C=C/C1=[N+](CCCS(=O)(=O)O)c1ccc(S(=O)(=O)O)cc12)C(C)(CCCCCC(=O)O)c1cc(S(=O)(=O)O)ccc13
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)/p+1
InChIKey	WXEHJEDTVDHAIT-UHFFFAOYSA-O
XLogP	6.38
TPSA	264.86 Å²
H-Bond Donors	6
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.23
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-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-decaen-39-yl]hexanoic acid?

The IUPAC name of 6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-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-decaen-39-yl]hexanoic acid (CID 59855483) is 6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-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-decaen-39-yl]hexanoic acid.

What is the SMILES notation for 6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-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-decaen-39-yl]hexanoic acid?

The canonical SMILES for 6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-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-decaen-39-yl]hexanoic acid is CC12CCCCCC(=O)NCCNC(=O)CCCCCN3/C(=C/C=C/C=C/C1=[N+](CCCS(=O)(=O)O)c1ccc(S(=O)(=O)O)cc12)C(C)(CCCCCC(=O)O)c1cc(S(=O)(=O)O)ccc13.

What is the InChIKey of 6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-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-decaen-39-yl]hexanoic acid?

The InChIKey is WXEHJEDTVDHAIT-UHFFFAOYSA-O. 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)/p+1.

What are the key properties of 6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-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-decaen-39-yl]hexanoic acid?

6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-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-decaen-39-yl]hexanoic acid has a molecular weight of 976.23 g/mol, XLogP of 6.38, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1E,3E,5E)-15,39-dimethyl-21,26-dioxo-12,36-disulfo-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-decaen-39-yl]hexanoic acid is sourced from PubChem (CID 59855483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).