2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate

C36H38Cl2N2O4 — CID 118515780

IUPAC2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate
SMILESC[N+]1=c2cc3c(cc2CCC1)=C(c1c(Cl)ccc(Cl)c1C(=O)[O-])c1cc2c(cc1C3(C)C)N(CCCCCC(=O)O)CCC2
InChIInChI=1S/C36H38Cl2N2O4/c1-36(2)25-19-29-21(9-7-14-39(29)3)17-23(25)32(33-27(37)12-13-28(38)34(33)35(43)44)24-18-22-10-8-16-40(30(22)20-26(24)36)15-6-4-5-11-31(41)42/h12-13,17-20H,4-11,14-16H2,1-3H3,(H-,41,42,43,44)
InChIKeyLHOPTEFINFSGKM-UHFFFAOYSA-N
MW633.62 g/mol
LogP4.71
Rot. Bonds8

About 2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate

2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate (PubChem CID 118515780) has the molecular formula C36H38Cl2N2O4 and a molecular weight of 633.62 g/mol. Its IUPAC name is 2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate.

Molecular Properties

Compound Name2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate
PubChem CID118515780
Molecular FormulaC36H38Cl2N2O4
Molecular Weight633.62 g/mol
Exact Mass632.22
IUPAC Name2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate
SMILESC[N+]1=c2cc3c(cc2CCC1)=C(c1c(Cl)ccc(Cl)c1C(=O)[O-])c1cc2c(cc1C3(C)C)N(CCCCCC(=O)O)CCC2
InChIInChI=1S/C36H38Cl2N2O4/c1-36(2)25-19-29-21(9-7-14-39(29)3)17-23(25)32(33-27(37)12-13-28(38)34(33)35(43)44)24-18-22-10-8-16-40(30(22)20-26(24)36)15-6-4-5-11-31(41)42/h12-13,17-20H,4-11,14-16H2,1-3H3,(H-,41,42,43,44)
InChIKeyLHOPTEFINFSGKM-UHFFFAOYSA-N
XLogP4.71
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.62
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate with MolForge

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Related Compounds

3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid
CID 126576926
2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-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]benzoic acid
CID 23528853
2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate
CID 71586309
5-oxo-5-(1-propyl-3,4-dihydro-2H-quinolin-7-yl)pentanoic acid
CID 82263541
5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium
CID 138507876
4-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)butanoic acid
CID 3669719
4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid
CID 169208634
4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid
CID 153280605
6-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)amino]hexanoic acid
CID 82539109
carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid
CID 161221356
1-hexyl-3,4-dihydro-2H-quinolin-6-ol;hydroiodide
CID 13300508
5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid
CID 122650863

Frequently Asked Questions

What is the IUPAC name of 2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate?
The IUPAC name of 2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate (CID 118515780) is 2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate.
What is the SMILES notation for 2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate?
The canonical SMILES for 2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate is C[N+]1=c2cc3c(cc2CCC1)=C(c1c(Cl)ccc(Cl)c1C(=O)[O-])c1cc2c(cc1C3(C)C)N(CCCCCC(=O)O)CCC2.
What is the InChIKey of 2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate?
The InChIKey is LHOPTEFINFSGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N2O4/c1-36(2)25-19-29-21(9-7-14-39(29)3)17-23(25)32(33-27(37)12-13-28(38)34(33)35(43)44)24-18-22-10-8-16-40(30(22)20-26(24)36)15-6-4-5-11-31(41)42/h12-13,17-20H,4-11,14-16H2,1-3H3,(H-,41,42,43,44).
What are the key properties of 2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate?
2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate has a molecular weight of 633.62 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[20-(5-carboxypentyl)-2,2,6-trimethyl-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]-3,6-dichlorobenzoate is sourced from PubChem (CID 118515780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).