3,6-dichloro-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)benzoic acid

C32H29Cl2N2O3+ — CID 20716881

IUPAC3,6-dichloro-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)benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C32H28Cl2N2O3/c33-23-9-10-24(34)27(32(37)38)26(23)25-21-15-17-5-1-11-35-13-3-7-19(28(17)35)30(21)39-31-20-8-4-14-36-12-2-6-18(29(20)36)16-22(25)31/h9-10,15-16H,1-8,11-14H2/p+1
InChIKeyZAUZBSPYLUCHRQ-UHFFFAOYSA-O
MW560.50 g/mol
LogP5.13
Rot. Bonds2

About 3,6-dichloro-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)benzoic acid

3,6-dichloro-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)benzoic acid (PubChem CID 20716881) has the molecular formula C32H29Cl2N2O3+ and a molecular weight of 560.50 g/mol. Its IUPAC name is 3,6-dichloro-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)benzoic acid.

Molecular Properties

Compound Name3,6-dichloro-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)benzoic acid
PubChem CID20716881
Molecular FormulaC32H29Cl2N2O3+
Molecular Weight560.50 g/mol
Exact Mass559.15
IUPAC Name3,6-dichloro-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)benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C32H28Cl2N2O3/c33-23-9-10-24(34)27(32(37)38)26(23)25-21-15-17-5-1-11-35-13-3-7-19(28(17)35)30(21)39-31-20-8-4-14-36-12-2-6-18(29(20)36)16-22(25)31/h9-10,15-16H,1-8,11-14H2/p+1
InChIKeyZAUZBSPYLUCHRQ-UHFFFAOYSA-O
XLogP5.13
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 55.13
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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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-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)benzoic acid?
The IUPAC name of 3,6-dichloro-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)benzoic acid (CID 20716881) is 3,6-dichloro-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)benzoic acid.
What is the SMILES notation for 3,6-dichloro-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)benzoic acid?
The canonical SMILES for 3,6-dichloro-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)benzoic acid is O=C(O)c1c(Cl)ccc(Cl)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.
What is the InChIKey of 3,6-dichloro-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)benzoic acid?
The InChIKey is ZAUZBSPYLUCHRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H28Cl2N2O3/c33-23-9-10-24(34)27(32(37)38)26(23)25-21-15-17-5-1-11-35-13-3-7-19(28(17)35)30(21)39-31-20-8-4-14-36-12-2-6-18(29(20)36)16-22(25)31/h9-10,15-16H,1-8,11-14H2/p+1.
What are the key properties of 3,6-dichloro-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)benzoic acid?
3,6-dichloro-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)benzoic acid has a molecular weight of 560.50 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-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)benzoic acid is sourced from PubChem (CID 20716881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).