3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid

C45H53BrCl2N3O6+ — CID 123192259

IUPAC3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
SMILESO=C(NCCOCCOCCCCCCBr)c1cc(Cl)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCCC4)c(C(=O)O)c1Cl
InChIInChI=1S/C45H52BrCl2N3O6/c46-15-5-1-2-8-21-55-23-24-56-22-16-49-44(52)34-27-35(47)37(38(39(34)48)45(53)54)36-32-25-28-11-3-6-17-50-19-9-13-30(40(28)50)42(32)57-43-31-14-10-20-51-18-7-4-12-29(41(31)51)26-33(36)43/h25-27H,1-24H2,(H-,49,52,53,54)/p+1
InChIKeyXGBLUAJBTDDTMO-UHFFFAOYSA-O
MW882.74 g/mol
LogP7.63
Rot. Bonds15

About 3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid

3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid (PubChem CID 123192259) has the molecular formula C45H53BrCl2N3O6+ and a molecular weight of 882.74 g/mol. Its IUPAC name is 3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
PubChem CID123192259
Molecular FormulaC45H53BrCl2N3O6+
Molecular Weight882.74 g/mol
Exact Mass880.25
IUPAC Name3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
SMILESO=C(NCCOCCOCCCCCCBr)c1cc(Cl)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCCC4)c(C(=O)O)c1Cl
InChIInChI=1S/C45H52BrCl2N3O6/c46-15-5-1-2-8-21-55-23-24-56-22-16-49-44(52)34-27-35(47)37(38(39(34)48)45(53)54)36-32-25-28-11-3-6-17-50-19-9-13-30(40(28)50)42(32)57-43-31-14-10-20-51-18-7-4-12-29(41(31)51)26-33(36)43/h25-27H,1-24H2,(H-,49,52,53,54)/p+1
InChIKeyXGBLUAJBTDDTMO-UHFFFAOYSA-O
XLogP7.63
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.74
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?
The IUPAC name of 3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid (CID 123192259) is 3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid.
What is the SMILES notation for 3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?
The canonical SMILES for 3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid is O=C(NCCOCCOCCCCCCBr)c1cc(Cl)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCCC4)c(C(=O)O)c1Cl.
What is the InChIKey of 3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?
The InChIKey is XGBLUAJBTDDTMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H52BrCl2N3O6/c46-15-5-1-2-8-21-55-23-24-56-22-16-49-44(52)34-27-35(47)37(38(39(34)48)45(53)54)36-32-25-28-11-3-6-17-50-19-9-13-30(40(28)50)42(32)57-43-31-14-10-20-51-18-7-4-12-29(41(31)51)26-33(36)43/h25-27H,1-24H2,(H-,49,52,53,54)/p+1.
What are the key properties of 3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?
3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid has a molecular weight of 882.74 g/mol, XLogP of 7.63, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid is sourced from PubChem (CID 123192259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).