(18E,20E,22Z)-41-carboxy-16,16,24,24-tetramethyl-3,37-dioxo-2,31,38-triaza-9-azoniahexacyclo[37.3.1.09,17.010,15.023,31.025,30]tritetraconta-1(42),9(17),10(15),11,13,18,20,22,25(30),26,28,39(43),40-tridecaene-13,27-disulfonate

C44H49N4O10S2- — CID 42622732

About (18E,20E,22Z)-41-carboxy-16,16,24,24-tetramethyl-3,37-dioxo-2,31,38-triaza-9-azoniahexacyclo[37.3.1.09,17.010,15.023,31.025,30]tritetraconta-1(42),9(17),10(15),11,13,18,20,22,25(30),26,28,39(43),40-tridecaene-13,27-disulfonate

(18E,20E,22Z)-41-carboxy-16,16,24,24-tetramethyl-3,37-dioxo-2,31,38-triaza-9-azoniahexacyclo[37.3.1.09,17.010,15.023,31.025,30]tritetraconta-1(42),9(17),10(15),11,13,18,20,22,25(30),26,28,39(43),40-tridecaene-13,27-disulfonate (PubChem CID 42622732) has the molecular formula C44H49N4O10S2- and a molecular weight of 858.03 g/mol. Its IUPAC name is (18E,20E,22Z)-41-carboxy-16,16,24,24-tetramethyl-3,37-dioxo-2,31,38-triaza-9-azoniahexacyclo[37.3.1.09,17.010,15.023,31.025,30]tritetraconta-1(42),9(17),10(15),11,13,18,20,22,25(30),26,28,39(43),40-tridecaene-13,27-disulfonate.

Molecular Properties

• Compound Name: (18E,20E,22Z)-41-carboxy-16,16,24,24-tetramethyl-3,37-dioxo-2,31,38-triaza-9-azoniahexacyclo[37.3.1.09,17.010,15.023,31.025,30]tritetraconta-1(42),9(17),10(15),11,13,18,20,22,25(30),26,28,39(43),40-tridecaene-13,27-disulfonate
• PubChem CID: 42622732
• Molecular Formula: C44H49N4O10S2-
• Molecular Weight: 858.03 g/mol
• Exact Mass: 857.29
• IUPAC Name: (18E,20E,22Z)-41-carboxy-16,16,24,24-tetramethyl-3,37-dioxo-2,31,38-triaza-9-azoniahexacyclo[37.3.1.09,17.010,15.023,31.025,30]tritetraconta-1(42),9(17),10(15),11,13,18,20,22,25(30),26,28,39(43),40-tridecaene-13,27-disulfonate
• SMILES: CC1(C)C2=[N+](CCCCCC(=O)Nc3cc(cc(C(=O)O)c3)NC(=O)CCCCCN3/C(=C\C=C\C=C\2)C(C)(C)c2cc(S(=O)(=O)[O-])ccc23)c2ccc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C44H50N4O10S2/c1-43(2)34-27-32(59(53,54)55)18-20-36(34)47-22-12-6-10-16-40(49)45-30-24-29(42(51)52)25-31(26-30)46-41(50)17-11-7-13-23-48-37-21-19-33(60(56,57)58)28-35(37)44(3,4)39(48)15-9-5-8-14-38(43)47/h5,8-9,14-15,18-21,24-28H,6-7,10-13,16-17,22-23H2,1-4H3,(H4-,45,46,49,50,51,52,53,54,55,56,57,58)/p-1
• InChIKey: HTSDGYXGVQLMIG-UHFFFAOYSA-M
• XLogP: 7.07
• TPSA: 216.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.03
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 (18E,20E,22Z)-41-carboxy-16,16,24,24-tetramethyl-3,37-dioxo-2,31,38-triaza-9-azoniahexacyclo[37.3.1.09,17.010,15.023,31.025,30]tritetraconta-1(42),9(17),10(15),11,13,18,20,22,25(30),26,28,39(43),40-tridecaene-13,27-disulfonate?

The IUPAC name of (18E,20E,22Z)-41-carboxy-16,16,24,24-tetramethyl-3,37-dioxo-2,31,38-triaza-9-azoniahexacyclo[37.3.1.09,17.010,15.023,31.025,30]tritetraconta-1(42),9(17),10(15),11,13,18,20,22,25(30),26,28,39(43),40-tridecaene-13,27-disulfonate (CID 42622732) is (18E,20E,22Z)-41-carboxy-16,16,24,24-tetramethyl-3,37-dioxo-2,31,38-triaza-9-azoniahexacyclo[37.3.1.09,17.010,15.023,31.025,30]tritetraconta-1(42),9(17),10(15),11,13,18,20,22,25(30),26,28,39(43),40-tridecaene-13,27-disulfonate.

What is the SMILES notation for (18E,20E,22Z)-41-carboxy-16,16,24,24-tetramethyl-3,37-dioxo-2,31,38-triaza-9-azoniahexacyclo[37.3.1.09,17.010,15.023,31.025,30]tritetraconta-1(42),9(17),10(15),11,13,18,20,22,25(30),26,28,39(43),40-tridecaene-13,27-disulfonate?

The canonical SMILES for (18E,20E,22Z)-41-carboxy-16,16,24,24-tetramethyl-3,37-dioxo-2,31,38-triaza-9-azoniahexacyclo[37.3.1.09,17.010,15.023,31.025,30]tritetraconta-1(42),9(17),10(15),11,13,18,20,22,25(30),26,28,39(43),40-tridecaene-13,27-disulfonate is CC1(C)C2=[N+](CCCCCC(=O)Nc3cc(cc(C(=O)O)c3)NC(=O)CCCCCN3/C(=C\C=C\C=C\2)C(C)(C)c2cc(S(=O)(=O)[O-])ccc23)c2ccc(S(=O)(=O)[O-])cc21.

What is the InChIKey of (18E,20E,22Z)-41-carboxy-16,16,24,24-tetramethyl-3,37-dioxo-2,31,38-triaza-9-azoniahexacyclo[37.3.1.09,17.010,15.023,31.025,30]tritetraconta-1(42),9(17),10(15),11,13,18,20,22,25(30),26,28,39(43),40-tridecaene-13,27-disulfonate?

The InChIKey is HTSDGYXGVQLMIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H50N4O10S2/c1-43(2)34-27-32(59(53,54)55)18-20-36(34)47-22-12-6-10-16-40(49)45-30-24-29(42(51)52)25-31(26-30)46-41(50)17-11-7-13-23-48-37-21-19-33(60(56,57)58)28-35(37)44(3,4)39(48)15-9-5-8-14-38(43)47/h5,8-9,14-15,18-21,24-28H,6-7,10-13,16-17,22-23H2,1-4H3,(H4-,45,46,49,50,51,52,53,54,55,56,57,58)/p-1.

What are the key properties of (18E,20E,22Z)-41-carboxy-16,16,24,24-tetramethyl-3,37-dioxo-2,31,38-triaza-9-azoniahexacyclo[37.3.1.09,17.010,15.023,31.025,30]tritetraconta-1(42),9(17),10(15),11,13,18,20,22,25(30),26,28,39(43),40-tridecaene-13,27-disulfonate?

(18E,20E,22Z)-41-carboxy-16,16,24,24-tetramethyl-3,37-dioxo-2,31,38-triaza-9-azoniahexacyclo[37.3.1.09,17.010,15.023,31.025,30]tritetraconta-1(42),9(17),10(15),11,13,18,20,22,25(30),26,28,39(43),40-tridecaene-13,27-disulfonate has a molecular weight of 858.03 g/mol, XLogP of 7.07, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (18E,20E,22Z)-41-carboxy-16,16,24,24-tetramethyl-3,37-dioxo-2,31,38-triaza-9-azoniahexacyclo[37.3.1.09,17.010,15.023,31.025,30]tritetraconta-1(42),9(17),10(15),11,13,18,20,22,25(30),26,28,39(43),40-tridecaene-13,27-disulfonate is sourced from PubChem (CID 42622732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).