10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene

C33H35N2O+ — CID 168732982

IUPAC10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
SMILESCc1c2c(c(CC(C)(C)C)c3ccccc13)Oc1cc3c(CC(C)C)cccc3c3nc[n+](C)c-2c13
InChIInChI=1S/C33H35N2O/c1-19(2)15-21-11-10-14-24-25(21)16-27-29-30(24)34-18-35(7)31(29)28-20(3)22-12-8-9-13-23(22)26(32(28)36-27)17-33(4,5)6/h8-14,16,18-19H,15,17H2,1-7H3/q+1
InChIKeyDMKRAAXFSLAAEX-UHFFFAOYSA-N
MW475.66 g/mol
LogP8.23
Rot. Bonds3

About 10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene

10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene (PubChem CID 168732982) has the molecular formula C33H35N2O+ and a molecular weight of 475.66 g/mol. Its IUPAC name is 10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
PubChem CID168732982
Molecular FormulaC33H35N2O+
Molecular Weight475.66 g/mol
Exact Mass475.27
IUPAC Name10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
SMILESCc1c2c(c(CC(C)(C)C)c3ccccc13)Oc1cc3c(CC(C)C)cccc3c3nc[n+](C)c-2c13
InChIInChI=1S/C33H35N2O/c1-19(2)15-21-11-10-14-24-25(21)16-27-29-30(24)34-18-35(7)31(29)28-20(3)22-12-8-9-13-23(22)26(32(28)36-27)17-33(4,5)6/h8-14,16,18-19H,15,17H2,1-7H3/q+1
InChIKeyDMKRAAXFSLAAEX-UHFFFAOYSA-N
XLogP8.23
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?
The IUPAC name of 10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene (CID 168732982) is 10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene.
What is the SMILES notation for 10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?
The canonical SMILES for 10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene is Cc1c2c(c(CC(C)(C)C)c3ccccc13)Oc1cc3c(CC(C)C)cccc3c3nc[n+](C)c-2c13.
What is the InChIKey of 10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?
The InChIKey is DMKRAAXFSLAAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N2O/c1-19(2)15-21-11-10-14-24-25(21)16-27-29-30(24)34-18-35(7)31(29)28-20(3)22-12-8-9-13-23(22)26(32(28)36-27)17-33(4,5)6/h8-14,16,18-19H,15,17H2,1-7H3/q+1.
What are the key properties of 10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?
10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene has a molecular weight of 475.66 g/mol, XLogP of 8.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2-dimethylpropyl)-3,24-dimethyl-16-(2-methylpropyl)-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 168732982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).