4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C30H47NS2 — CID 77386230

IUPAC4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCC=Cc1cc2c(s1)c1sc(C)cc1n2CC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C30H47NS2/c1-5-8-10-12-14-16-19-25(20-17-15-13-11-9-6-2)23-31-27-21-24(4)32-29(27)30-28(31)22-26(33-30)18-7-3/h7,18,21-22,25H,5-6,8-17,19-20,23H2,1-4H3
InChIKeySSOITXZPBVSTKR-UHFFFAOYSA-N
MW485.85 g/mol
LogP11.38
Rot. Bonds17

About 4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 77386230) has the molecular formula C30H47NS2 and a molecular weight of 485.85 g/mol. Its IUPAC name is 4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID77386230
Molecular FormulaC30H47NS2
Molecular Weight485.85 g/mol
Exact Mass485.31
IUPAC Name4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCC=Cc1cc2c(s1)c1sc(C)cc1n2CC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C30H47NS2/c1-5-8-10-12-14-16-19-25(20-17-15-13-11-9-6-2)23-31-27-21-24(4)32-29(27)30-28(31)22-26(33-30)18-7-3/h7,18,21-22,25H,5-6,8-17,19-20,23H2,1-4H3
InChIKeySSOITXZPBVSTKR-UHFFFAOYSA-N
XLogP11.38
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.85
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

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Related Compounds

2-[[10-(2,2-dicyanoethenyl)-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]propanedinitrile
CID 167094852
7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102167313
6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
CID 133064952
9-(2-decyltetradecyl)carbazole
CID 86094421
15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
CID 122382230
9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
CID 153324554
9-(2-hexylnonyl)-2,7-di(propan-2-yl)carbazole
CID 153380542
11-(2-hexyldecyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132933810
10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
CID 171455014
2,7-dibromo-9-(2-butylheptyl)-3,6-diiodocarbazole
CID 141263543
16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one
CID 88564871
8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
CID 121360332

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 77386230) is 4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CC=Cc1cc2c(s1)c1sc(C)cc1n2CC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is SSOITXZPBVSTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NS2/c1-5-8-10-12-14-16-19-25(20-17-15-13-11-9-6-2)23-31-27-21-24(4)32-29(27)30-28(31)22-26(33-30)18-7-3/h7,18,21-22,25H,5-6,8-17,19-20,23H2,1-4H3.
What are the key properties of 4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 485.85 g/mol, XLogP of 11.38, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(2-octyldecyl)-10-prop-1-enyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 77386230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).