15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaene-36-carboxylic acid

About 15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaene-36-carboxylic acid

15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaene-36-carboxylic acid (PubChem CID 72579165) has the molecular formula C42H55N4O10S2+ and a molecular weight of 840.05 g/mol. Its IUPAC name is 15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaene-36-carboxylic acid.

Molecular Properties

Compound Name	15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaene-36-carboxylic acid
PubChem CID	72579165
Molecular Formula	C42H55N4O10S2+
Molecular Weight	840.05 g/mol
Exact Mass	839.34
IUPAC Name	15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaene-36-carboxylic acid
SMILES	CC1(C)C2=[N+](CCCCCC(=O)NCCNC(=O)CCCCCC3(C)C(=CC=CC=C2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(C(=O)O)cc21
InChI	InChI=1S/C42H54N4O10S2/c1-41(2)32-28-30(40(49)50)18-20-34(32)45-25-12-6-10-17-39(48)44-24-23-43-38(47)16-9-5-11-22-42(3)33-29-31(58(54,55)56)19-21-35(33)46(26-13-27-57(51,52)53)37(42)15-8-4-7-14-36(41)45/h4,7-8,14-15,18-21,28-29H,5-6,9-13,16-17,22-27H2,1-3H3,(H4-,43,44,47,48,49,50,51,52,53,54,55,56)/p+1
InChIKey	BDROUTPQPSRGOC-UHFFFAOYSA-O
XLogP	5.82
TPSA	210.49 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.05
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'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 15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaene-36-carboxylic acid?

The IUPAC name of 15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaene-36-carboxylic acid (CID 72579165) is 15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaene-36-carboxylic acid.

What is the SMILES notation for 15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaene-36-carboxylic acid?

The canonical SMILES for 15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaene-36-carboxylic acid is CC1(C)C2=[N+](CCCCCC(=O)NCCNC(=O)CCCCCC3(C)C(=CC=CC=C2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(C(=O)O)cc21.

What is the InChIKey of 15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaene-36-carboxylic acid?

The InChIKey is BDROUTPQPSRGOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H54N4O10S2/c1-41(2)32-28-30(40(49)50)18-20-34(32)45-25-12-6-10-17-39(48)44-24-23-43-38(47)16-9-5-11-22-42(3)33-29-31(58(54,55)56)19-21-35(33)46(26-13-27-57(51,52)53)37(42)15-8-4-7-14-36(41)45/h4,7-8,14-15,18-21,28-29H,5-6,9-13,16-17,22-27H2,1-3H3,(H4-,43,44,47,48,49,50,51,52,53,54,55,56)/p+1.

What are the key properties of 15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaene-36-carboxylic acid?

15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaene-36-carboxylic acid has a molecular weight of 840.05 g/mol, XLogP of 5.82, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15,39,39-trimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaene-36-carboxylic acid is sourced from PubChem (CID 72579165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).