2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid

C45H57Cl3N3O10S3+ — CID 130353459

IUPAC2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCCC1CC(C)(C)[N+](C)=c2c1cc1c(c2S(=O)(=O)O)Oc2c(cc3c(c2S(=O)(=O)O)N(C)C(C)(C)CC3C)C=1c1c(Cl)c(SCC(=O)NCCCCCC(C)C)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C45H56Cl3N3O10S3/c1-11-24-20-45(7,8)51(10)37-26(24)18-28-30(31-32(43(53)54)33(46)35(48)40(34(31)47)62-21-29(52)49-16-14-12-13-15-22(2)3)27-17-25-23(4)19-44(5,6)50(9)36(25)41(63(55,56)57)38(27)61-39(28)42(37)64(58,59)60/h17-18,22-24H,11-16,19-21H2,1-10H3,(H3-,49,52,53,54,55,56,57,58,59,60)/p+1
InChIKeyZVKVQGIYEXIBGW-UHFFFAOYSA-O
MW1002.52 g/mol
LogP9.13
Rot. Bonds14

About 2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid

2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 130353459) has the molecular formula C45H57Cl3N3O10S3+ and a molecular weight of 1002.52 g/mol. Its IUPAC name is 2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID130353459
Molecular FormulaC45H57Cl3N3O10S3+
Molecular Weight1002.52 g/mol
Exact Mass1000.23
IUPAC Name2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCCC1CC(C)(C)[N+](C)=c2c1cc1c(c2S(=O)(=O)O)Oc2c(cc3c(c2S(=O)(=O)O)N(C)C(C)(C)CC3C)C=1c1c(Cl)c(SCC(=O)NCCCCCC(C)C)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C45H56Cl3N3O10S3/c1-11-24-20-45(7,8)51(10)37-26(24)18-28-30(31-32(43(53)54)33(46)35(48)40(34(31)47)62-21-29(52)49-16-14-12-13-15-22(2)3)27-17-25-23(4)19-44(5,6)50(9)36(25)41(63(55,56)57)38(27)61-39(28)42(37)64(58,59)60/h17-18,22-24H,11-16,19-21H2,1-10H3,(H3-,49,52,53,54,55,56,57,58,59,60)/p+1
InChIKeyZVKVQGIYEXIBGW-UHFFFAOYSA-O
XLogP9.13
TPSA190.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.52
LogP ≤ 59.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 130353459) is 2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid is CCC1CC(C)(C)[N+](C)=c2c1cc1c(c2S(=O)(=O)O)Oc2c(cc3c(c2S(=O)(=O)O)N(C)C(C)(C)CC3C)C=1c1c(Cl)c(SCC(=O)NCCCCCC(C)C)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is ZVKVQGIYEXIBGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H56Cl3N3O10S3/c1-11-24-20-45(7,8)51(10)37-26(24)18-28-30(31-32(43(53)54)33(46)35(48)40(34(31)47)62-21-29(52)49-16-14-12-13-15-22(2)3)27-17-25-23(4)19-44(5,6)50(9)36(25)41(63(55,56)57)38(27)61-39(28)42(37)64(58,59)60/h17-18,22-24H,11-16,19-21H2,1-10H3,(H3-,49,52,53,54,55,56,57,58,59,60)/p+1.
What are the key properties of 2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid?
2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 1002.52 g/mol, XLogP of 9.13, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-(9-ethyl-6,7,7,17,19,19,20-heptamethyl-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-(6-methylheptylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 130353459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).