3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid

C28H25Cl2N2O3+ — CID 21303889

About 3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid

3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid (PubChem CID 21303889) has the molecular formula C28H25Cl2N2O3+ and a molecular weight of 508.43 g/mol. Its IUPAC name is 3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid.

Molecular Properties

• Compound Name: 3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid
• PubChem CID: 21303889
• Molecular Formula: C28H25Cl2N2O3+
• Molecular Weight: 508.43 g/mol
• Exact Mass: 507.12
• IUPAC Name: 3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid
• SMILES: CCN1CCc2c1ccc1c2Oc2c3c(ccc2=C1c1c(Cl)ccc(Cl)c1C(=O)O)=[N+](CC)CC3
• InChI: InChI=1S/C28H24Cl2N2O3/c1-3-31-13-11-15-21(31)9-5-17-23(24-19(29)7-8-20(30)25(24)28(33)34)18-6-10-22-16(12-14-32(22)4-2)27(18)35-26(15)17/h5-10H,3-4,11-14H2,1-2H3/p+1
• InChIKey: XGFJPIHCEZJQFY-UHFFFAOYSA-O
• XLogP: 4.49
• TPSA: 52.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid?

The IUPAC name of 3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid (CID 21303889) is 3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid.

What is the SMILES notation for 3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid?

The canonical SMILES for 3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid is CCN1CCc2c1ccc1c2Oc2c3c(ccc2=C1c1c(Cl)ccc(Cl)c1C(=O)O)=[N+](CC)CC3.

What is the InChIKey of 3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid?

The InChIKey is XGFJPIHCEZJQFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H24Cl2N2O3/c1-3-31-13-11-15-21(31)9-5-17-23(24-19(29)7-8-20(30)25(24)28(33)34)18-6-10-22-16(12-14-32(22)4-2)27(18)35-26(15)17/h5-10H,3-4,11-14H2,1-2H3/p+1.

What are the key properties of 3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid?

3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid has a molecular weight of 508.43 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid is sourced from PubChem (CID 21303889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).