15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene

C29H24N3+ — CID 171747020

IUPAC15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene
SMILESCCn1c(-[n+]2cccnc2C)c2ccccc2c2ccccc2c2c3c(cccc31)C=C2
InChIInChI=1S/C29H24N3/c1-3-31-27-15-8-10-21-16-17-25(28(21)27)23-12-5-4-11-22(23)24-13-6-7-14-26(24)29(31)32-19-9-18-30-20(32)2/h4-19H,3H2,1-2H3/q+1/b24-22-,25-23-,29-26+
InChIKeyGXGSZIGNDQOFLB-ZGLRZDGXSA-N
MW414.53 g/mol
LogP6.56
Rot. Bonds2

About 15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene

15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene (PubChem CID 171747020) has the molecular formula C29H24N3+ and a molecular weight of 414.53 g/mol. Its IUPAC name is 15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene.

Molecular Properties

Compound Name15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene
PubChem CID171747020
Molecular FormulaC29H24N3+
Molecular Weight414.53 g/mol
Exact Mass414.20
IUPAC Name15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene
SMILESCCn1c(-[n+]2cccnc2C)c2ccccc2c2ccccc2c2c3c(cccc31)C=C2
InChIInChI=1S/C29H24N3/c1-3-31-27-15-8-10-21-16-17-25(28(21)27)23-12-5-4-11-22(23)24-13-6-7-14-26(24)29(31)32-19-9-18-30-20(32)2/h4-19H,3H2,1-2H3/q+1/b24-22-,25-23-,29-26+
InChIKeyGXGSZIGNDQOFLB-ZGLRZDGXSA-N
XLogP6.56
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene with MolForge

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Related Compounds

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CID 20520657
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Frequently Asked Questions

What is the IUPAC name of 15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene?
The IUPAC name of 15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene (CID 171747020) is 15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene.
What is the SMILES notation for 15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene?
The canonical SMILES for 15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene is CCn1c(-[n+]2cccnc2C)c2ccccc2c2ccccc2c2c3c(cccc31)C=C2.
What is the InChIKey of 15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene?
The InChIKey is GXGSZIGNDQOFLB-ZGLRZDGXSA-N. The full InChI is InChI=1S/C29H24N3/c1-3-31-27-15-8-10-21-16-17-25(28(21)27)23-12-5-4-11-22(23)24-13-6-7-14-26(24)29(31)32-19-9-18-30-20(32)2/h4-19H,3H2,1-2H3/q+1/b24-22-,25-23-,29-26+.
What are the key properties of 15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene?
15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene has a molecular weight of 414.53 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethyl-14-(2-methylpyrimidin-1-ium-1-yl)-15-azapentacyclo[14.6.1.02,7.08,13.020,23]tricosa-1,3,5,7,9,11,13,16,18,20(23),21-undecaene is sourced from PubChem (CID 171747020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).