6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]

C38H43N2+ — CID 164749076

IUPAC6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3ncc(C)cc3[n+]12)C4(C)C
InChIInChI=1S/C38H43N2/c1-8-24(9-2)27-18-28(25(10-3)11-4)21-38(20-27)30-16-15-26-13-12-14-29-34(26)35(30)36-31(37(29,6)7)19-32-33(40(36)38)17-23(5)22-39-32/h12-20,22,24-25H,8-11,21H2,1-7H3/q+1
InChIKeyGBKLEVZWBYOZTP-UHFFFAOYSA-N
MW527.78 g/mol
LogP9.48
Rot. Bonds6

About 6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]

6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene] (PubChem CID 164749076) has the molecular formula C38H43N2+ and a molecular weight of 527.78 g/mol. Its IUPAC name is 6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene].

Molecular Properties

Compound Name6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]
PubChem CID164749076
Molecular FormulaC38H43N2+
Molecular Weight527.78 g/mol
Exact Mass527.34
IUPAC Name6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3ncc(C)cc3[n+]12)C4(C)C
InChIInChI=1S/C38H43N2/c1-8-24(9-2)27-18-28(25(10-3)11-4)21-38(20-27)30-16-15-26-13-12-14-29-34(26)35(30)36-31(37(29,6)7)19-32-33(40(36)38)17-23(5)22-39-32/h12-20,22,24-25H,8-11,21H2,1-7H3/q+1
InChIKeyGBKLEVZWBYOZTP-UHFFFAOYSA-N
XLogP9.48
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.78
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene] with MolForge

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Related Compounds

CID 164748225
CID 164748225
22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene]
CID 164749092
16-cyclohexyl-22,22-dimethyl-1',3'-di(pentan-3-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene]
CID 164749185
CID 164749009
CID 164749009
3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene]
CID 168815761
1',5'-dicyclohexyl-2',4,4',22,22-pentamethylspiro[9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene-10,6'-cyclohexa-1,3-diene]
CID 164748395
1,1,2,3,4-pentamethylphenalene
CID 173210949
6-fluoro-4,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 134201762
4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]phenyl]-2-phenyl-6-(6-phenyl-3-pyridinyl)pyrimidine
CID 146632037
9,9-dimethyl-N-phenyl-N-(7-quinolin-3-ylnaphthalen-2-yl)fluoren-4-amine
CID 176587977
3-(2-ethyl-1-methylcyclopropyl)-8,8-dimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 164529234
7,7-dimethyl-N,10-diphenyl-N-(4-phenylphenyl)benzo[a]phenalen-1-amine
CID 167232212

Frequently Asked Questions

What is the IUPAC name of 6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]?
The IUPAC name of 6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene] (CID 164749076) is 6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene].
What is the SMILES notation for 6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]?
The canonical SMILES for 6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene] is CCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3ncc(C)cc3[n+]12)C4(C)C.
What is the InChIKey of 6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]?
The InChIKey is GBKLEVZWBYOZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N2/c1-8-24(9-2)27-18-28(25(10-3)11-4)21-38(20-27)30-16-15-26-13-12-14-29-34(26)35(30)36-31(37(29,6)7)19-32-33(40(36)38)17-23(5)22-39-32/h12-20,22,24-25H,8-11,21H2,1-7H3/q+1.
What are the key properties of 6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]?
6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene] has a molecular weight of 527.78 g/mol, XLogP of 9.48, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene] is sourced from PubChem (CID 164749076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).