22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]

C40H47N2+ — CID 164749320

IUPAC22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1cc3ccccc3c3c1-c1c4c(cc(C(C)C)nc4cc[n+]12)C3(C)C
InChIInChI=1S/C40H47N2/c1-9-25(10-2)28-19-29(26(11-3)12-4)23-40(22-28)32-20-27-15-13-14-16-30(27)37-36(32)38-35-31(39(37,7)8)21-34(24(5)6)41-33(35)17-18-42(38)40/h13-22,24-26H,9-12,23H2,1-8H3/q+1
InChIKeyYVCXOVYNVQGEFZ-UHFFFAOYSA-N
MW555.83 g/mol
LogP10.29
Rot. Bonds7

About 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]

22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene] (PubChem CID 164749320) has the molecular formula C40H47N2+ and a molecular weight of 555.83 g/mol. Its IUPAC name is 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene].

Molecular Properties

Compound Name22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]
PubChem CID164749320
Molecular FormulaC40H47N2+
Molecular Weight555.83 g/mol
Exact Mass555.37
IUPAC Name22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1cc3ccccc3c3c1-c1c4c(cc(C(C)C)nc4cc[n+]12)C3(C)C
InChIInChI=1S/C40H47N2/c1-9-25(10-2)28-19-29(26(11-3)12-4)23-40(22-28)32-20-27-15-13-14-16-30(27)37-36(32)38-35-31(39(37,7)8)21-34(24(5)6)41-33(35)17-18-42(38)40/h13-22,24-26H,9-12,23H2,1-8H3/q+1
InChIKeyYVCXOVYNVQGEFZ-UHFFFAOYSA-N
XLogP10.29
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.83
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene] with MolForge

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Related Compounds

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 164748683
CID 164748683
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
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
6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]
CID 164749221
CID 164749009
CID 164749009
12-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 139567130
1,1-dimethyl-2-propan-2-ylbenzo[e]indole
CID 146440368
9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
CID 91116565
4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-2,6-bis(3-phenylphenyl)pyridine
CID 165152303
11,11-dimethyl-10-propan-2-ylbenzo[b]fluorene
CID 157467920

Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]?
The IUPAC name of 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene] (CID 164749320) is 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene].
What is the SMILES notation for 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]?
The canonical SMILES for 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene] is CCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1cc3ccccc3c3c1-c1c4c(cc(C(C)C)nc4cc[n+]12)C3(C)C.
What is the InChIKey of 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]?
The InChIKey is YVCXOVYNVQGEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N2/c1-9-25(10-2)28-19-29(26(11-3)12-4)23-40(22-28)32-20-27-15-13-14-16-30(27)37-36(32)38-35-31(39(37,7)8)21-34(24(5)6)41-33(35)17-18-42(38)40/h13-22,24-26H,9-12,23H2,1-8H3/q+1.
What are the key properties of 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]?
22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene] has a molecular weight of 555.83 g/mol, XLogP of 10.29, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-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(19),15,17-decaene-10,5'-cyclohexa-1,3-diene] is sourced from PubChem (CID 164749320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).