4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one

C35H44NO2+ — CID 123547255

IUPAC4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)CC(COC(C)=CC(C)=O)c1cccc(c1-4)C2(C)C
InChIInChI=1S/C35H44NO2/c1-8-11-13-25-19-26-16-17-36-33-31(26)30(20-25)34(6,7)29-15-12-14-28(32(29)33)27(21-35(36,9-2)10-3)22-38-24(5)18-23(4)37/h12,14-20,27H,8-11,13,21-22H2,1-7H3/q+1
InChIKeyIZBPUHMBKMRBGD-UHFFFAOYSA-N
MW510.74 g/mol
LogP8.29
Rot. Bonds9

About 4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one

4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one (PubChem CID 123547255) has the molecular formula C35H44NO2+ and a molecular weight of 510.74 g/mol. Its IUPAC name is 4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one.

Molecular Properties

Compound Name4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one
PubChem CID123547255
Molecular FormulaC35H44NO2+
Molecular Weight510.74 g/mol
Exact Mass510.34
IUPAC Name4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)CC(COC(C)=CC(C)=O)c1cccc(c1-4)C2(C)C
InChIInChI=1S/C35H44NO2/c1-8-11-13-25-19-26-16-17-36-33-31(26)30(20-25)34(6,7)29-15-12-14-28(32(29)33)27(21-35(36,9-2)10-3)22-38-24(5)18-23(4)37/h12,14-20,27H,8-11,13,21-22H2,1-7H3/q+1
InChIKeyIZBPUHMBKMRBGD-UHFFFAOYSA-N
XLogP8.29
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.74
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one with MolForge

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Related Compounds

3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
CID 123953483
3'-butyl-9',9'-diethyl-10,20',20'-trimethylspiro[7H-benzo[a]quinolizin-5-ium-6,11'-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12,14,16-octaene]
CID 123972823
3'-butyl-10,11',11'-triethyl-20',20'-dimethylspiro[7H-benzo[a]quinolizin-5-ium-6,10'-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12,14,16-octaene]
CID 123822316
3-butyl-11,11-diethyl-20,20-dimethyl-10-[[4-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12,14,16-octaene
CID 123915715
4-butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
CID 123981884
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
14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene
CID 123473331
3-butyl-11-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-9,9-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
CID 123799848
4-[(3-butyl-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-10-yl)methyl]-N,N-dimethyl-3-(1-methylpyridin-1-ium-2-yl)aniline
CID 123806747
26-butyl-6,6-diethyl-2-fluoro-16-methoxy-32,32-dimethyl-8,21-diazoniaoctacyclo[26.3.1.05,31.07,20.08,13.014,19.021,30.024,29]dotriaconta-1,3,5(31),7(20),8,10,12,14(19),15,17,21(30),22,24,26,28-pentadecaene
CID 123446632
3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene
CID 123896077
10-[3-butyl-5-(9,9-dimethylacridin-10-yl)phenyl]-9,9-dimethylacridine
CID 59399664

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one?
The IUPAC name of 4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one (CID 123547255) is 4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one.
What is the SMILES notation for 4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one?
The canonical SMILES for 4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one is CCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)CC(COC(C)=CC(C)=O)c1cccc(c1-4)C2(C)C.
What is the InChIKey of 4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one?
The InChIKey is IZBPUHMBKMRBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44NO2/c1-8-11-13-25-19-26-16-17-36-33-31(26)30(20-25)34(6,7)29-15-12-14-28(32(29)33)27(21-35(36,9-2)10-3)22-38-24(5)18-23(4)37/h12,14-20,27H,8-11,13,21-22H2,1-7H3/q+1.
What are the key properties of 4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one?
4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one has a molecular weight of 510.74 g/mol, XLogP of 8.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one is sourced from PubChem (CID 123547255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).