2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-(hexylamino)-2-oxoethyl]sulfanylbenzoic acid

C40H47Cl3N3O10S3+ — CID 145065503

About 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-(hexylamino)-2-oxoethyl]sulfanylbenzoic acid

2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-(hexylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 145065503) has the molecular formula C40H47Cl3N3O10S3+ and a molecular weight of 932.39 g/mol. Its IUPAC name is 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-(hexylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-(hexylamino)-2-oxoethyl]sulfanylbenzoic acid
• PubChem CID: 145065503
• Molecular Formula: C40H47Cl3N3O10S3+
• Molecular Weight: 932.39 g/mol
• Exact Mass: 930.15
• IUPAC Name: 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-(hexylamino)-2-oxoethyl]sulfanylbenzoic acid
• SMILES: CCCCCCNC(=O)CSc1c(Cl)c(Cl)c(C(=O)O)c(C2=c3cc4c(c(S(=O)(=O)O)c3Oc3c2cc2c(c3S(=O)(=O)O)NC(C)(C)CC2C)=[NH+]C(C)(C)CC4C)c1Cl
• InChI: InChI=1S/C40H46Cl3N3O10S3/c1-8-9-10-11-12-44-24(47)17-57-35-29(42)26(27(38(48)49)28(41)30(35)43)25-22-13-20-18(2)15-39(4,5)45-31(20)36(58(50,51)52)33(22)56-34-23(25)14-21-19(3)16-40(6,7)46-32(21)37(34)59(53,54)55/h13-14,18-19,45H,8-12,15-17H2,1-7H3,(H,44,47)(H,48,49)(H,50,51,52)(H,53,54,55)/p+1
• InChIKey: NXRXBFTUAKRHFR-UHFFFAOYSA-O
• XLogP: 6.66
• TPSA: 210.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.39
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-(hexylamino)-2-oxoethyl]sulfanylbenzoic acid?

The IUPAC name of 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-(hexylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 145065503) is 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-(hexylamino)-2-oxoethyl]sulfanylbenzoic acid.

What is the SMILES notation for 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-(hexylamino)-2-oxoethyl]sulfanylbenzoic acid?

The canonical SMILES for 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-(hexylamino)-2-oxoethyl]sulfanylbenzoic acid is CCCCCCNC(=O)CSc1c(Cl)c(Cl)c(C(=O)O)c(C2=c3cc4c(c(S(=O)(=O)O)c3Oc3c2cc2c(c3S(=O)(=O)O)NC(C)(C)CC2C)=[NH+]C(C)(C)CC4C)c1Cl.

What is the InChIKey of 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-(hexylamino)-2-oxoethyl]sulfanylbenzoic acid?

The InChIKey is NXRXBFTUAKRHFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H46Cl3N3O10S3/c1-8-9-10-11-12-44-24(47)17-57-35-29(42)26(27(38(48)49)28(41)30(35)43)25-22-13-20-18(2)15-39(4,5)45-31(20)36(58(50,51)52)33(22)56-34-23(25)14-21-19(3)16-40(6,7)46-32(21)37(34)59(53,54)55/h13-14,18-19,45H,8-12,15-17H2,1-7H3,(H,44,47)(H,48,49)(H,50,51,52)(H,53,54,55)/p+1.

What are the key properties of 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-(hexylamino)-2-oxoethyl]sulfanylbenzoic acid?

2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-(hexylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 932.39 g/mol, XLogP of 6.66, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-(hexylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 145065503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).