14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide

C20H16BrNO3 — CID 21417704

IUPAC14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide
SMILESCc1c2cccc(O)c2c(C)[n+]2ccc3cc4c(cc3c12)OCO4.[Br-]
InChIInChI=1S/C20H15NO3.BrH/c1-11-14-4-3-5-16(22)19(14)12(2)21-7-6-13-8-17-18(24-10-23-17)9-15(13)20(11)21;/h3-9H,10H2,1-2H3;1H
InChIKeyXJZZMSUZYMUNQV-UHFFFAOYSA-N
MW398.26 g/mol
LogP0.79
Rot. Bonds

About 14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide

14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide (PubChem CID 21417704) has the molecular formula C20H16BrNO3 and a molecular weight of 398.26 g/mol. Its IUPAC name is 14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide.

Molecular Properties

Compound Name14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide
PubChem CID21417704
Molecular FormulaC20H16BrNO3
Molecular Weight398.26 g/mol
Exact Mass397.03
IUPAC Name14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide
SMILESCc1c2cccc(O)c2c(C)[n+]2ccc3cc4c(cc3c12)OCO4.[Br-]
InChIInChI=1S/C20H15NO3.BrH/c1-11-14-4-3-5-16(22)19(14)12(2)21-7-6-13-8-17-18(24-10-23-17)9-15(13)20(11)21;/h3-9H,10H2,1-2H3;1H
InChIKeyXJZZMSUZYMUNQV-UHFFFAOYSA-N
XLogP0.79
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide?
The IUPAC name of 14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide (CID 21417704) is 14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide.
What is the SMILES notation for 14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide?
The canonical SMILES for 14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide is Cc1c2cccc(O)c2c(C)[n+]2ccc3cc4c(cc3c12)OCO4.[Br-].
What is the InChIKey of 14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide?
The InChIKey is XJZZMSUZYMUNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3.BrH/c1-11-14-4-3-5-16(22)19(14)12(2)21-7-6-13-8-17-18(24-10-23-17)9-15(13)20(11)21;/h3-9H,10H2,1-2H3;1H.
What are the key properties of 14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide?
14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide has a molecular weight of 398.26 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,21-dimethyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol bromide is sourced from PubChem (CID 21417704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).