4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

C29H29N2+ — CID 166030361

IUPAC4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
SMILES[2H]c1ccc2c3cc(C)c(C)c4c3n(c2c1)c1cc(CC(C)(C)C)cc2cc[n+](C)c4c21
InChIInChI=1S/C29H29N2/c1-17-13-22-21-9-7-8-10-23(21)31-24-15-19(16-29(3,4)5)14-20-11-12-30(6)28(26(20)24)25(18(17)2)27(22)31/h7-15H,16H2,1-6H3/q+1/i8D
InChIKeyDHEOMIDBHMIRHS-BNEYPBHNSA-N
MW406.57 g/mol
LogP7.02
Rot. Bonds1

About 4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 166030361) has the molecular formula C29H29N2+ and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

Compound Name4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
PubChem CID166030361
Molecular FormulaC29H29N2+
Molecular Weight406.57 g/mol
Exact Mass406.24
IUPAC Name4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
SMILES[2H]c1ccc2c3cc(C)c(C)c4c3n(c2c1)c1cc(CC(C)(C)C)cc2cc[n+](C)c4c21
InChIInChI=1S/C29H29N2/c1-17-13-22-21-9-7-8-10-23(21)31-24-15-19(16-29(3,4)5)14-20-11-12-30(6)28(26(20)24)25(18(17)2)27(22)31/h7-15H,16H2,1-6H3/q+1/i8D
InChIKeyDHEOMIDBHMIRHS-BNEYPBHNSA-N
XLogP7.02
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

19-benzyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166030281
22-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
CID 166030344
19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 170684985
19-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 170684883
19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166030236
19-(cyclopentylmethyl)-6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166029376
4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene
CID 166029564
[6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaen-19-yl]-trimethylgermane
CID 166030473
[6-(2,2-dimethylpropyl)-11,12,15-trimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,14,16,18,20,22,24-tridecaen-23-yl]-trimethylsilane
CID 166030354
19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 170685076
[4-(2,2-dimethylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaen-19-yl]-trimethylsilane
CID 170684512
19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166030123

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?
The IUPAC name of 4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 166030361) is 4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.
What is the SMILES notation for 4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?
The canonical SMILES for 4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is [2H]c1ccc2c3cc(C)c(C)c4c3n(c2c1)c1cc(CC(C)(C)C)cc2cc[n+](C)c4c21.
What is the InChIKey of 4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?
The InChIKey is DHEOMIDBHMIRHS-BNEYPBHNSA-N. The full InChI is InChI=1S/C29H29N2/c1-17-13-22-21-9-7-8-10-23(21)31-24-15-19(16-29(3,4)5)14-20-11-12-30(6)28(26(20)24)25(18(17)2)27(22)31/h7-15H,16H2,1-6H3/q+1/i8D.
What are the key properties of 4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?
4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 406.57 g/mol, XLogP of 7.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-19-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 166030361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).