17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene

C34H36NS+ — CID 168732762

IUPAC17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene
SMILESCc1c2c(c(CC(C)C)c3ccccc13)Sc1c3ccc(CC(C)(C)C)cc3cc3cc[n+](C)c-2c13
InChIInChI=1S/C34H36NS/c1-20(2)16-28-27-11-9-8-10-25(27)21(3)29-31-30-23(14-15-35(31)7)18-24-17-22(19-34(4,5)6)12-13-26(24)32(30)36-33(28)29/h8-15,17-18,20H,16,19H2,1-7H3/q+1
InChIKeyGLUWYPMGKWXLFH-UHFFFAOYSA-N
MW490.74 g/mol
LogP9.20
Rot. Bonds3

About 17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene

17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene (PubChem CID 168732762) has the molecular formula C34H36NS+ and a molecular weight of 490.74 g/mol. Its IUPAC name is 17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene.

Molecular Properties

Compound Name17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene
PubChem CID168732762
Molecular FormulaC34H36NS+
Molecular Weight490.74 g/mol
Exact Mass490.26
IUPAC Name17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene
SMILESCc1c2c(c(CC(C)C)c3ccccc13)Sc1c3ccc(CC(C)(C)C)cc3cc3cc[n+](C)c-2c13
InChIInChI=1S/C34H36NS/c1-20(2)16-28-27-11-9-8-10-25(27)21(3)29-31-30-23(14-15-35(31)7)18-24-17-22(19-34(4,5)6)12-13-26(24)32(30)36-33(28)29/h8-15,17-18,20H,16,19H2,1-7H3/q+1
InChIKeyGLUWYPMGKWXLFH-UHFFFAOYSA-N
XLogP9.20
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene?
The IUPAC name of 17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene (CID 168732762) is 17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene.
What is the SMILES notation for 17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene?
The canonical SMILES for 17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene is Cc1c2c(c(CC(C)C)c3ccccc13)Sc1c3ccc(CC(C)(C)C)cc3cc3cc[n+](C)c-2c13.
What is the InChIKey of 17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene?
The InChIKey is GLUWYPMGKWXLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36NS/c1-20(2)16-28-27-11-9-8-10-25(27)21(3)29-31-30-23(14-15-35(31)7)18-24-17-22(19-34(4,5)6)12-13-26(24)32(30)36-33(28)29/h8-15,17-18,20H,16,19H2,1-7H3/q+1.
What are the key properties of 17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene?
17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene has a molecular weight of 490.74 g/mol, XLogP of 9.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaene is sourced from PubChem (CID 168732762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).