6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride

C33H39ClN4O — CID 53245994

IUPAC6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1nccn1C)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2C.[Cl-]
InChIInChI=1S/C33H39N4O.ClH/c1-10-36-26-16-28-24(14-22(26)20(3)18-32(36,5)6)30(31-34-12-13-35(31)9)25-15-23-21(4)19-33(7,8)37(11-2)27(23)17-29(25)38-28;/h12-19H,10-11H2,1-9H3;1H/q+1;/p-1
InChIKeyIGTHCWHPJVWVLI-UHFFFAOYSA-M
MW543.16 g/mol
LogP2.51
Rot. Bonds3

About 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride

6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride (PubChem CID 53245994) has the molecular formula C33H39ClN4O and a molecular weight of 543.16 g/mol. Its IUPAC name is 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride.

Molecular Properties

Compound Name6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride
PubChem CID53245994
Molecular FormulaC33H39ClN4O
Molecular Weight543.16 g/mol
Exact Mass542.28
IUPAC Name6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1nccn1C)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2C.[Cl-]
InChIInChI=1S/C33H39N4O.ClH/c1-10-36-26-16-28-24(14-22(26)20(3)18-32(36,5)6)30(31-34-12-13-35(31)9)25-15-23-21(4)19-33(7,8)37(11-2)27(23)17-29(25)38-28;/h12-19H,10-11H2,1-9H3;1H/q+1;/p-1
InChIKeyIGTHCWHPJVWVLI-UHFFFAOYSA-M
XLogP2.51
TPSA33.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.16
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride?
The IUPAC name of 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride (CID 53245994) is 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride.
What is the SMILES notation for 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride?
The canonical SMILES for 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride is CCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1nccn1C)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2C.[Cl-].
What is the InChIKey of 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride?
The InChIKey is IGTHCWHPJVWVLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H39N4O.ClH/c1-10-36-26-16-28-24(14-22(26)20(3)18-32(36,5)6)30(31-34-12-13-35(31)9)25-15-23-21(4)19-33(7,8)37(11-2)27(23)17-29(25)38-28;/h12-19H,10-11H2,1-9H3;1H/q+1;/p-1.
What are the key properties of 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride?
6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride has a molecular weight of 543.16 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride is sourced from PubChem (CID 53245994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).