3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane]

C43H50NO+ — CID 168815111

IUPAC3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane]
SMILESCC(C)Cc1ccc2c(ccc3[n+]2C2(c4ccc5c(c4-3)C(C)(C)c3c-5oc4ccccc34)C(C(C)C)C(C(C)C)C2C(C)C)c1
InChIInChI=1S/C43H50NO/c1-23(2)21-27-15-19-32-28(22-27)16-20-33-36-31(43(44(32)33)37(25(5)6)35(24(3)4)38(43)26(7)8)18-17-30-39(36)42(9,10)40-29-13-11-12-14-34(29)45-41(30)40/h11-20,22-26,35,37-38H,21H2,1-10H3/q+1
InChIKeyLUTFKFNPIXJQFI-UHFFFAOYSA-N
MW596.88 g/mol
LogP10.93
Rot. Bonds5

About 3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane]

3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane] (PubChem CID 168815111) has the molecular formula C43H50NO+ and a molecular weight of 596.88 g/mol. Its IUPAC name is 3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane].

Molecular Properties

Compound Name3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane]
PubChem CID168815111
Molecular FormulaC43H50NO+
Molecular Weight596.88 g/mol
Exact Mass596.39
IUPAC Name3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane]
SMILESCC(C)Cc1ccc2c(ccc3[n+]2C2(c4ccc5c(c4-3)C(C)(C)c3c-5oc4ccccc34)C(C(C)C)C(C(C)C)C2C(C)C)c1
InChIInChI=1S/C43H50NO/c1-23(2)21-27-15-19-32-28(22-27)16-20-33-36-31(43(44(32)33)37(25(5)6)35(24(3)4)38(43)26(7)8)18-17-30-39(36)42(9,10)40-29-13-11-12-14-34(29)45-41(30)40/h11-20,22-26,35,37-38H,21H2,1-10H3/q+1
InChIKeyLUTFKFNPIXJQFI-UHFFFAOYSA-N
XLogP10.93
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.88
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane] with MolForge

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Related Compounds

2',4'-dicyclohexyl-3,3,22-trimethyl-3'-propan-2-ylspiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane]
CID 168815576
4-[10,10-dimethyl-8-(2-methylpropyl)indeno[1,2-b][1]benzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 168815650
2',4'-dicyclohexyl-3,3,21,23,25-pentamethyl-7-(2-methylpropyl)-3'-propan-2-ylspiro[11-oxaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene-17,1'-cyclobutane]
CID 168815175
2-(2-methylpropyl)dibenzofuran
CID 59877560
10,10-dimethyl-2-[10-(3-phenylphenyl)anthracen-9-yl]indeno[1,2-b][1]benzofuran
CID 144856909
12,12-dimethyl-14-[4-(10-phenylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130189413
10,10-dimethyl-2-[10-[2-(2-phenylphenyl)phenyl]anthracen-9-yl]indeno[1,2-b][1]benzofuran
CID 144856891
3-(10,10-dimethylindeno[1,2-b][1]benzofuran-4-yl)isoquinoline
CID 168815665
6-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2-(2-methylpropyl)naphtho[2,1-b][1]benzofuran
CID 123603110
14,14'-spirobi[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene]
CID 123935164
1-dibenzofuran-2-ylpropan-2-amine
CID 42647881
1-[10-(7,7-dimethylbenzo[g]fluoren-8-yl)anthracen-9-yl]dibenzofuran
CID 122425655

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane]?
The IUPAC name of 3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane] (CID 168815111) is 3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane].
What is the SMILES notation for 3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane]?
The canonical SMILES for 3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane] is CC(C)Cc1ccc2c(ccc3[n+]2C2(c4ccc5c(c4-3)C(C)(C)c3c-5oc4ccccc34)C(C(C)C)C(C(C)C)C2C(C)C)c1.
What is the InChIKey of 3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane]?
The InChIKey is LUTFKFNPIXJQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50NO/c1-23(2)21-27-15-19-32-28(22-27)16-20-33-36-31(43(44(32)33)37(25(5)6)35(24(3)4)38(43)26(7)8)18-17-30-39(36)42(9,10)40-29-13-11-12-14-34(29)45-41(30)40/h11-20,22-26,35,37-38H,21H2,1-10H3/q+1.
What are the key properties of 3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane]?
3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane] has a molecular weight of 596.88 g/mol, XLogP of 10.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[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(24),20,22,25-dodecaene-17,1'-cyclobutane] is sourced from PubChem (CID 168815111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).