(22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene

C38H38N2S+2 — CID 170403379

IUPAC(22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene
SMILESCc1ccc2[n+](c1)C1Cc3ccc4c5c(sc4c3-c3cc(C(C)C)cc[n+]3/C=C/CC1c1ccccc1-2)CCCC5
InChIInChI=1S/C38H38N2S/c1-24(2)26-18-20-39-19-8-12-30-28-9-4-5-10-29(28)33-17-14-25(3)23-40(33)34(30)22-27-15-16-32-31-11-6-7-13-36(31)41-38(32)37(27)35(39)21-26/h4-5,8-10,14-21,23-24,30,34H,6-7,11-13,22H2,1-3H3/q+2/b19-8+
InChIKeyLQMQFEFMWGPJCI-UFWORHAWSA-N
MW554.80 g/mol
LogP8.88
Rot. Bonds1

About (22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene

(22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene (PubChem CID 170403379) has the molecular formula C38H38N2S+2 and a molecular weight of 554.80 g/mol. Its IUPAC name is (22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene.

Molecular Properties

Compound Name(22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene
PubChem CID170403379
Molecular FormulaC38H38N2S+2
Molecular Weight554.80 g/mol
Exact Mass554.27
IUPAC Name(22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene
SMILESCc1ccc2[n+](c1)C1Cc3ccc4c5c(sc4c3-c3cc(C(C)C)cc[n+]3/C=C/CC1c1ccccc1-2)CCCC5
InChIInChI=1S/C38H38N2S/c1-24(2)26-18-20-39-19-8-12-30-28-9-4-5-10-29(28)33-17-14-25(3)23-40(33)34(30)22-27-15-16-32-31-11-6-7-13-36(31)41-38(32)37(27)35(39)21-26/h4-5,8-10,14-21,23-24,30,34H,6-7,11-13,22H2,1-3H3/q+2/b19-8+
InChIKeyLQMQFEFMWGPJCI-UFWORHAWSA-N
XLogP8.88
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.80
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene?
The IUPAC name of (22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene (CID 170403379) is (22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene.
What is the SMILES notation for (22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene?
The canonical SMILES for (22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene is Cc1ccc2[n+](c1)C1Cc3ccc4c5c(sc4c3-c3cc(C(C)C)cc[n+]3/C=C/CC1c1ccccc1-2)CCCC5.
What is the InChIKey of (22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene?
The InChIKey is LQMQFEFMWGPJCI-UFWORHAWSA-N. The full InChI is InChI=1S/C38H38N2S/c1-24(2)26-18-20-39-19-8-12-30-28-9-4-5-10-29(28)33-17-14-25(3)23-40(33)34(30)22-27-15-16-32-31-11-6-7-13-36(31)41-38(32)37(27)35(39)21-26/h4-5,8-10,14-21,23-24,30,34H,6-7,11-13,22H2,1-3H3/q+2/b19-8+.
What are the key properties of (22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene?
(22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene has a molecular weight of 554.80 g/mol, XLogP of 8.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene is sourced from PubChem (CID 170403379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).