4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid

C37H36Cl3N2O5S+ — CID 71586590

IUPAC4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1c(Cl)c(SCC(=O)O)c(Cl)c(Cl)c1C(=O)O)=c1cc2c4c(c1O3)CCC[N+]=4CCCC2
InChIInChI=1S/C37H35Cl3N2O5S/c1-5-42-24-15-25-22(14-21(24)18(2)16-37(42,3)4)27(28-29(36(45)46)30(38)32(40)35(31(28)39)48-17-26(43)44)23-13-19-9-6-7-11-41-12-8-10-20(33(19)41)34(23)47-25/h13-16H,5-12,17H2,1-4H3,(H-,43,44,45,46)/p+1
InChIKeyVBJJWCHVJJXIQS-UHFFFAOYSA-O
MW727.13 g/mol
LogP7.67
Rot. Bonds6

About 4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid

4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid (PubChem CID 71586590) has the molecular formula C37H36Cl3N2O5S+ and a molecular weight of 727.13 g/mol. Its IUPAC name is 4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid.

Molecular Properties

Compound Name4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid
PubChem CID71586590
Molecular FormulaC37H36Cl3N2O5S+
Molecular Weight727.13 g/mol
Exact Mass725.14
IUPAC Name4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1c(Cl)c(SCC(=O)O)c(Cl)c(Cl)c1C(=O)O)=c1cc2c4c(c1O3)CCC[N+]=4CCCC2
InChIInChI=1S/C37H35Cl3N2O5S/c1-5-42-24-15-25-22(14-21(24)18(2)16-37(42,3)4)27(28-29(36(45)46)30(38)32(40)35(31(28)39)48-17-26(43)44)23-13-19-9-6-7-11-41-12-8-10-20(33(19)41)34(23)47-25/h13-16H,5-12,17H2,1-4H3,(H-,43,44,45,46)/p+1
InChIKeyVBJJWCHVJJXIQS-UHFFFAOYSA-O
XLogP7.67
TPSA90.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.13
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid?
The IUPAC name of 4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid (CID 71586590) is 4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid.
What is the SMILES notation for 4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid?
The canonical SMILES for 4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid is CCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1c(Cl)c(SCC(=O)O)c(Cl)c(Cl)c1C(=O)O)=c1cc2c4c(c1O3)CCC[N+]=4CCCC2.
What is the InChIKey of 4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid?
The InChIKey is VBJJWCHVJJXIQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H35Cl3N2O5S/c1-5-42-24-15-25-22(14-21(24)18(2)16-37(42,3)4)27(28-29(36(45)46)30(38)32(40)35(31(28)39)48-17-26(43)44)23-13-19-9-6-7-11-41-12-8-10-20(33(19)41)34(23)47-25/h13-16H,5-12,17H2,1-4H3,(H-,43,44,45,46)/p+1.
What are the key properties of 4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid?
4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid has a molecular weight of 727.13 g/mol, XLogP of 7.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethylsulfanyl)-2,3,5-trichloro-6-(7-ethyl-8,8,10-trimethyl-3-oxa-7-aza-22-azoniahexacyclo[15.8.1.02,15.04,13.06,11.022,26]hexacosa-1,4(13),5,9,11,14,16,22(26)-octaen-14-yl)benzoic acid is sourced from PubChem (CID 71586590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).