hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium

C27H38N3O2+ — CID 123321110

About hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium

hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium (PubChem CID 123321110) has the molecular formula C27H38N3O2+ and a molecular weight of 436.62 g/mol. Its IUPAC name is hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium.

Molecular Properties

• Compound Name: hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium
• PubChem CID: 123321110
• Molecular Formula: C27H38N3O2+
• Molecular Weight: 436.62 g/mol
• Exact Mass: 436.30
• IUPAC Name: hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium
• SMILES: CC12CC=C3C=C4CCC([N+](C)(C)O)CC45CCC3(O5)C1CCC2NCc1cccnc1
• InChI: InChI=1S/C27H38N3O2/c1-25-11-10-21-15-20-6-7-22(30(2,3)31)16-26(20)12-13-27(21,32-26)23(25)8-9-24(25)29-18-19-5-4-14-28-17-19/h4-5,10,14-15,17,22-24,29,31H,6-9,11-13,16,18H2,1-3H3/q+1
• InChIKey: ZTSNOLLOYREUHD-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 54.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium?

The IUPAC name of hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium (CID 123321110) is hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium.

What is the SMILES notation for hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium?

The canonical SMILES for hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium is CC12CC=C3C=C4CCC([N+](C)(C)O)CC45CCC3(O5)C1CCC2NCc1cccnc1.

What is the InChIKey of hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium?

The InChIKey is ZTSNOLLOYREUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N3O2/c1-25-11-10-21-15-20-6-7-22(30(2,3)31)16-26(20)12-13-27(21,32-26)23(25)8-9-24(25)29-18-19-5-4-14-28-17-19/h4-5,10,14-15,17,22-24,29,31H,6-9,11-13,16,18H2,1-3H3/q+1.

What are the key properties of hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium?

hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium has a molecular weight of 436.62 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxy-dimethyl-[6-methyl-5-(pyridin-3-ylmethylamino)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azanium is sourced from PubChem (CID 123321110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).