6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

C38H44NO+ — CID 168732878

IUPAC6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
SMILESCc1c2c(c(CC(C)C)c3ccc(CC(C)(C)C)cc13)Oc1cc3ccc(CC(C)C)cc3c3cc[n+](C)c-2c13
InChIInChI=1S/C38H44NO/c1-22(2)16-25-10-12-27-20-33-35-29(31(27)18-25)14-15-39(9)36(35)34-24(5)30-19-26(21-38(6,7)8)11-13-28(30)32(17-23(3)4)37(34)40-33/h10-15,18-20,22-23H,16-17,21H2,1-9H3/q+1
InChIKeyGRFVPRYPGADZJT-UHFFFAOYSA-N
MW530.78 g/mol
LogP10.04
Rot. Bonds5

About 6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (PubChem CID 168732878) has the molecular formula C38H44NO+ and a molecular weight of 530.78 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
PubChem CID168732878
Molecular FormulaC38H44NO+
Molecular Weight530.78 g/mol
Exact Mass530.34
IUPAC Name6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
SMILESCc1c2c(c(CC(C)C)c3ccc(CC(C)(C)C)cc13)Oc1cc3ccc(CC(C)C)cc3c3cc[n+](C)c-2c13
InChIInChI=1S/C38H44NO/c1-22(2)16-25-10-12-27-20-33-35-29(31(27)18-25)14-15-39(9)36(35)34-24(5)30-19-26(21-38(6,7)8)11-13-28(30)32(17-23(3)4)37(34)40-33/h10-15,18-20,22-23H,16-17,21H2,1-9H3/q+1
InChIKeyGRFVPRYPGADZJT-UHFFFAOYSA-N
XLogP10.04
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene with MolForge

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Related Compounds

10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168733034
10-(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-18-propan-2-yl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168733002
6,18-bis(2,2-dimethylpropyl)-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168732730
10,18-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168733767
6-(2,2-dimethylpropyl)-19-fluoro-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168732279
10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168733766
6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168733491
6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168733676
6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168733623
18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168733328
15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 164722233
trimethyl-[3,6,24-trimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaen-18-yl]germane
CID 168733173

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
The IUPAC name of 6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (CID 168732878) is 6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.
What is the SMILES notation for 6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
The canonical SMILES for 6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is Cc1c2c(c(CC(C)C)c3ccc(CC(C)(C)C)cc13)Oc1cc3ccc(CC(C)C)cc3c3cc[n+](C)c-2c13.
What is the InChIKey of 6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
The InChIKey is GRFVPRYPGADZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44NO/c1-22(2)16-25-10-12-27-20-33-35-29(31(27)18-25)14-15-39(9)36(35)34-24(5)30-19-26(21-38(6,7)8)11-13-28(30)32(17-23(3)4)37(34)40-33/h10-15,18-20,22-23H,16-17,21H2,1-9H3/q+1.
What are the key properties of 6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene has a molecular weight of 530.78 g/mol, XLogP of 10.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropyl)-3,24-dimethyl-10,18-bis(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168732878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).