9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium]

C43H34N2+2 — CID 167354930

IUPAC9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESCC(C)c1cc2c(c3ccccc13)C1(c3ccccc3-c3cccc[n+]31)[n+]1c-2c2c(c3ccccc31)C(C)(C)c1ccccc1-2
InChIInChI=1S/C43H34N2/c1-26(2)32-25-33-39(28-16-6-5-15-27(28)32)43(35-21-11-7-17-29(35)36-22-13-14-24-44(36)43)45-37-23-12-9-19-31(37)40-38(41(33)45)30-18-8-10-20-34(30)42(40,3)4/h5-26H,1-4H3/q+2
InChIKeyFQDFBQOWCACAFR-UHFFFAOYSA-N
MW578.76 g/mol
LogP9.26
Rot. Bonds1

About 9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium]

9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium] (PubChem CID 167354930) has the molecular formula C43H34N2+2 and a molecular weight of 578.76 g/mol. Its IUPAC name is 9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

Compound Name9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium]
PubChem CID167354930
Molecular FormulaC43H34N2+2
Molecular Weight578.76 g/mol
Exact Mass578.27
IUPAC Name9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESCC(C)c1cc2c(c3ccccc13)C1(c3ccccc3-c3cccc[n+]31)[n+]1c-2c2c(c3ccccc31)C(C)(C)c1ccccc1-2
InChIInChI=1S/C43H34N2/c1-26(2)32-25-33-39(28-16-6-5-15-27(28)32)43(35-21-11-7-17-29(35)36-22-13-14-24-44(36)43)45-37-23-12-9-19-31(37)40-38(41(33)45)30-18-8-10-20-34(30)42(40,3)4/h5-26H,1-4H3/q+2
InChIKeyFQDFBQOWCACAFR-UHFFFAOYSA-N
XLogP9.26
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(18,18-dimethyl-22-propan-2-ylspiro[10-azoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene-9,6'-pyrido[2,1-a]isoindol-5-ium]-8'-yl)benzene-1,2,3,4,5-pentol
CID 167354401
1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium
CID 160596176
1-methyl-2-(2,9,9-trimethyl-8-propan-2-ylfluoren-3-yl)pyridin-1-ium
CID 162062988
20-propan-2-ylspiro[12,15-dioxa-23-azoniaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18(23),19,21,26-dodecaene-24,6'-pyrido[2,1-a]isoindol-5-ium]
CID 168799249
spiro[isoindolo[1,2-a]isoquinolin-7-ium-8,6'-pyrido[2,1-a]isoindol-5-ium];trimethyl-(2'-methylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl)silane;trimethyl-(2'-methylspiro[isoindolo[2,1-a]quinolin-12-ium-11,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl)silane
CID 159540002
N,N-dimethyl-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-amine
CID 21042169
29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one
CID 123565528
6-bromo-11,11-dimethylbenzo[a]fluorene
CID 155318624
18,18-dimethyl-9-oxahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 130211729
anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene
CID 160670506
11,11-dimethyl-10-propan-2-ylbenzo[b]fluorene
CID 157467920
6-ethyl-6,7-dimethyl-7-propylbenzo[a]quinolizin-5-ium
CID 123837266

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium]?
The IUPAC name of 9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium] (CID 167354930) is 9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium].
What is the SMILES notation for 9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium]?
The canonical SMILES for 9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium] is CC(C)c1cc2c(c3ccccc13)C1(c3ccccc3-c3cccc[n+]31)[n+]1c-2c2c(c3ccccc31)C(C)(C)c1ccccc1-2.
What is the InChIKey of 9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium]?
The InChIKey is FQDFBQOWCACAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N2/c1-26(2)32-25-33-39(28-16-6-5-15-27(28)32)43(35-21-11-7-17-29(35)36-22-13-14-24-44(36)43)45-37-23-12-9-19-31(37)40-38(41(33)45)30-18-8-10-20-34(30)42(40,3)4/h5-26H,1-4H3/q+2.
What are the key properties of 9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium]?
9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 578.76 g/mol, XLogP of 9.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 167354930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).