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]

C43H51N2+ — CID 164749185

IUPAC16-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]
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1cc3ccccc3c3c1-c1c4c(cc(C5CCCCC5)cc4nc[n+]12)C3(C)C
InChIInChI=1S/C43H51N2/c1-7-27(8-2)32-20-33(28(9-3)10-4)25-43(24-32)36-21-30-18-14-15-19-34(30)40-39(36)41-38-35(42(40,5)6)22-31(29-16-12-11-13-17-29)23-37(38)44-26-45(41)43/h14-15,18-24,26-29H,7-13,16-17,25H2,1-6H3/q+1
InChIKeyGDFVLQPDFCNTTH-UHFFFAOYSA-N
MW595.90 g/mol
LogP11.22
Rot. Bonds7

About 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]

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] (PubChem CID 164749185) has the molecular formula C43H51N2+ and a molecular weight of 595.90 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name16-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]
PubChem CID164749185
Molecular FormulaC43H51N2+
Molecular Weight595.90 g/mol
Exact Mass595.40
IUPAC Name16-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]
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1cc3ccccc3c3c1-c1c4c(cc(C5CCCCC5)cc4nc[n+]12)C3(C)C
InChIInChI=1S/C43H51N2/c1-7-27(8-2)32-20-33(28(9-3)10-4)25-43(24-32)36-21-30-18-14-15-19-34(30)40-39(36)41-38-35(42(40,5)6)22-31(29-16-12-11-13-17-29)23-37(38)44-26-45(41)43/h14-15,18-24,26-29H,7-13,16-17,25H2,1-6H3/q+1
InChIKeyGDFVLQPDFCNTTH-UHFFFAOYSA-N
XLogP11.22
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.90
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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] 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
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
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
15-cyclopentyl-3,12,20-trimethyl-12,18-diaza-20-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 164722515
15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-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 164723257
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
CID 164749009
CID 164749009
N,N-bis(4-cyclohexylphenyl)-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-22-amine
CID 121431489
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
5-N,5-N,20-N,20-N-tetrakis(4-cyclohexylphenyl)-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine
CID 121430893
6-cyclohexyl-N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-N-phenyldibenzofuran-4-amine
CID 90140395
N-(3-cyclohexylnaphthalen-1-yl)-N-[4-(2,6-diphenylphenyl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168771662

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1cc3ccccc3c3c1-c1c4c(cc(C5CCCCC5)cc4nc[n+]12)C3(C)C.
What is the InChIKey of 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]?
The InChIKey is GDFVLQPDFCNTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N2/c1-7-27(8-2)32-20-33(28(9-3)10-4)25-43(24-32)36-21-30-18-14-15-19-34(30)40-39(36)41-38-35(42(40,5)6)22-31(29-16-12-11-13-17-29)23-37(38)44-26-45(41)43/h14-15,18-24,26-29H,7-13,16-17,25H2,1-6H3/q+1.
What are the key properties of 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]?
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] has a molecular weight of 595.90 g/mol, XLogP of 11.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 164749185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).