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]

C38H26N2O2+2 — CID 168799249

IUPAC20-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]
SMILESCC(C)c1cc[n+]2c(c1)-c1c(ccc3c1oc1c3ccc3c4ccccc4oc31)C21c2ccccc2-c2cccc[n+]21
InChIInChI=1S/C38H26N2O2/c1-22(2)23-18-20-40-32(21-23)34-30(38(40)29-11-5-3-10-28(29)31-12-7-8-19-39(31)38)17-16-26-27-15-14-25-24-9-4-6-13-33(24)41-36(25)37(27)42-35(26)34/h3-22H,1-2H3/q+2
InChIKeyUZJPBNFVGLBOQR-UHFFFAOYSA-N
MW542.64 g/mol
LogP8.44
Rot. Bonds1

About 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]

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] (PubChem CID 168799249) has the molecular formula C38H26N2O2+2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name20-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]
PubChem CID168799249
Molecular FormulaC38H26N2O2+2
Molecular Weight542.64 g/mol
Exact Mass542.20
IUPAC Name20-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]
SMILESCC(C)c1cc[n+]2c(c1)-c1c(ccc3c1oc1c3ccc3c4ccccc4oc31)C21c2ccccc2-c2cccc[n+]21
InChIInChI=1S/C38H26N2O2/c1-22(2)23-18-20-40-32(21-23)34-30(38(40)29-11-5-3-10-28(29)31-12-7-8-19-39(31)38)17-16-26-27-15-14-25-24-9-4-6-13-33(24)41-36(25)37(27)42-35(26)34/h3-22H,1-2H3/q+2
InChIKeyUZJPBNFVGLBOQR-UHFFFAOYSA-N
XLogP8.44
TPSA34.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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] with MolForge

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Related Compounds

trimethyl-[27-(2-methylpropyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.024,29]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane
CID 171748094
[27-(1,1-dideuterio-2-methylpropyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.024,29]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 171748076
2',17-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3'-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
CID 161324844
spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium]
CID 158736506
[27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 171748060
1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
CID 155648800
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
3',5,6,18,19-pentamethylspiro[23-oxa-20-thia-8-azoniahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),18-decaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
CID 168829390
17,17,34,34-tetramethyl-6,23-dioxanonacyclo[18.14.0.03,18.04,16.05,13.07,12.021,33.022,30.024,29]tetratriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31-pentadecaene
CID 58261464
2-dibenzofuran-4-yl-4-propan-2-ylpyridine
CID 71236331
4-[4-[4-(4-propan-2-ylphenyl)phenyl]phenyl]dibenzofuran
CID 67963999
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 166512644

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CC(C)c1cc[n+]2c(c1)-c1c(ccc3c1oc1c3ccc3c4ccccc4oc31)C21c2ccccc2-c2cccc[n+]21.
What is the InChIKey of 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]?
The InChIKey is UZJPBNFVGLBOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2O2/c1-22(2)23-18-20-40-32(21-23)34-30(38(40)29-11-5-3-10-28(29)31-12-7-8-19-39(31)38)17-16-26-27-15-14-25-24-9-4-6-13-33(24)41-36(25)37(27)42-35(26)34/h3-22H,1-2H3/q+2.
What are the key properties of 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]?
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] has a molecular weight of 542.64 g/mol, XLogP of 8.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 168799249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).