3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene

C31H30NO+ — CID 166053576

IUPAC3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(cc3cc4c(CC(C)C)cccc4cc3[n+]1C)O2
InChIInChI=1S/C31H30NO/c1-17(2)10-21-8-7-9-22-15-26-23(14-25(21)22)16-28-31(32(26)6)29-20(5)19(4)13-24-11-18(3)12-27(33-28)30(24)29/h7-9,11-17H,10H2,1-6H3/q+1
InChIKeyQZWDIYMKBRWMHV-UHFFFAOYSA-N
MW432.59 g/mol
LogP7.87
Rot. Bonds2

About 3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene

3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene (PubChem CID 166053576) has the molecular formula C31H30NO+ and a molecular weight of 432.59 g/mol. Its IUPAC name is 3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene
PubChem CID166053576
Molecular FormulaC31H30NO+
Molecular Weight432.59 g/mol
Exact Mass432.23
IUPAC Name3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(cc3cc4c(CC(C)C)cccc4cc3[n+]1C)O2
InChIInChI=1S/C31H30NO/c1-17(2)10-21-8-7-9-22-15-26-23(14-25(21)22)16-28-31(32(26)6)29-20(5)19(4)13-24-11-18(3)12-27(33-28)30(24)29/h7-9,11-17H,10H2,1-6H3/q+1
InChIKeyQZWDIYMKBRWMHV-UHFFFAOYSA-N
XLogP7.87
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene with MolForge

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Related Compounds

3,15,19,20-tetramethyl-8-(2-methylpropyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054159
3,15,19,20-tetramethyl-7-(2-methylpropyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053978
8-(cyclopentylmethyl)-3,19,20-trimethyl-15-(2-methylpropyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053972
7-tert-butyl-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053273
3,19,20-trimethyl-15-(2-methylpropyl)-8-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054295
3,19,20-trimethyl-8,15-bis(2-methylpropyl)-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054302
2,2-dimethyl-3-(3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)propanenitrile
CID 166054648
8-(cyclopentylmethyl)-3,15,19,20-tetramethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053553
8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054289
3,15,19,20-tetramethyl-8-propan-2-yl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053580
8-(cyclopentylmethyl)-15-(2,2-dimethylpropyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053274
8-tert-butyl-3,19,20-trimethyl-15-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 166054062

Frequently Asked Questions

What is the IUPAC name of 3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene?
The IUPAC name of 3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene (CID 166053576) is 3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene.
What is the SMILES notation for 3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene?
The canonical SMILES for 3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene is Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(cc3cc4c(CC(C)C)cccc4cc3[n+]1C)O2.
What is the InChIKey of 3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene?
The InChIKey is QZWDIYMKBRWMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30NO/c1-17(2)10-21-8-7-9-22-15-26-23(14-25(21)22)16-28-31(32(26)6)29-20(5)19(4)13-24-11-18(3)12-27(33-28)30(24)29/h7-9,11-17H,10H2,1-6H3/q+1.
What are the key properties of 3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene?
3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene has a molecular weight of 432.59 g/mol, XLogP of 7.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene is sourced from PubChem (CID 166053576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).