4-bromo-2-(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

C34H34BrN2O3+ — CID 126753070

IUPAC4-bromo-2-(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(O)c1ccc(Br)cc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCCC1)CCC[N+]=4CCCC3
InChIInChI=1S/C34H33BrN2O3/c35-22-11-12-23(34(38)39)26(19-22)29-27-17-20-7-1-3-13-36-15-5-9-24(30(20)36)32(27)40-33-25-10-6-16-37-14-4-2-8-21(31(25)37)18-28(29)33/h11-12,17-19H,1-10,13-16H2/p+1
InChIKeyFOEDNGBGNQLWTD-UHFFFAOYSA-O
MW598.56 g/mol
LogP5.36
Rot. Bonds2

About 4-bromo-2-(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

4-bromo-2-(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 126753070) has the molecular formula C34H34BrN2O3+ and a molecular weight of 598.56 g/mol. Its IUPAC name is 4-bromo-2-(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 Name4-bromo-2-(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 CID126753070
Molecular FormulaC34H34BrN2O3+
Molecular Weight598.56 g/mol
Exact Mass597.17
IUPAC Name4-bromo-2-(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(O)c1ccc(Br)cc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCCC1)CCC[N+]=4CCCC3
InChIInChI=1S/C34H33BrN2O3/c35-22-11-12-23(34(38)39)26(19-22)29-27-17-20-7-1-3-13-36-15-5-9-24(30(20)36)32(27)40-33-25-10-6-16-37-14-4-2-8-21(31(25)37)18-28(29)33/h11-12,17-19H,1-10,13-16H2/p+1
InChIKeyFOEDNGBGNQLWTD-UHFFFAOYSA-O
XLogP5.36
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-4-propan-2-ylbenzoic acid
CID 153385246
4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid chloride
CID 162309392
methyl 4-methyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
CID 129129728
4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-(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 71585312
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;perchloric acid
CID 170845438
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-4-(2-sulfanylethylcarbamoyl)benzoate
CID 177408218
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
CID 131952920
3-chlorosulfonyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
CID 12065190
[4-acetyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl] acetate
CID 143912611
[4-[4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phenyl]methanamine
CID 53467595
1-[4-methylperoxy-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]propan-1-one
CID 89097737
3-chlorosulfonyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate
CID 12065189

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(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 4-bromo-2-(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 126753070) is 4-bromo-2-(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 4-bromo-2-(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 4-bromo-2-(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(O)c1ccc(Br)cc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCCC1)CCC[N+]=4CCCC3.
What is the InChIKey of 4-bromo-2-(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 FOEDNGBGNQLWTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H33BrN2O3/c35-22-11-12-23(34(38)39)26(19-22)29-27-17-20-7-1-3-13-36-15-5-9-24(30(20)36)32(27)40-33-25-10-6-16-37-14-4-2-8-21(31(25)37)18-28(29)33/h11-12,17-19H,1-10,13-16H2/p+1.
What are the key properties of 4-bromo-2-(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?
4-bromo-2-(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 598.56 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(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 126753070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).