16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

C34H36NS+ — CID 168732471

IUPAC16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
SMILESCc1ccc2c(C(C)C)c3c(c(C)c2c1)-c1c2c(cc4c(CC(C)(C)C)cccc4c2cc[n+]1C)S3
InChIInChI=1S/C34H36NS/c1-19(2)29-24-13-12-20(3)16-26(24)21(4)30-32-31-25(14-15-35(32)8)23-11-9-10-22(18-34(5,6)7)27(23)17-28(31)36-33(29)30/h9-17,19H,18H2,1-8H3/q+1
InChIKeyHXXHPWMFJSJZPR-UHFFFAOYSA-N
MW490.74 g/mol
LogP9.43
Rot. Bonds2

About 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (PubChem CID 168732471) has the molecular formula C34H36NS+ and a molecular weight of 490.74 g/mol. Its IUPAC name is 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
PubChem CID168732471
Molecular FormulaC34H36NS+
Molecular Weight490.74 g/mol
Exact Mass490.26
IUPAC Name16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
SMILESCc1ccc2c(C(C)C)c3c(c(C)c2c1)-c1c2c(cc4c(CC(C)(C)C)cccc4c2cc[n+]1C)S3
InChIInChI=1S/C34H36NS/c1-19(2)29-24-13-12-20(3)16-26(24)21(4)30-32-31-25(14-15-35(32)8)23-11-9-10-22(18-34(5,6)7)27(23)17-28(31)36-33(29)30/h9-17,19H,18H2,1-8H3/q+1
InChIKeyHXXHPWMFJSJZPR-UHFFFAOYSA-N
XLogP9.43
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
The IUPAC name of 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (CID 168732471) is 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.
What is the SMILES notation for 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
The canonical SMILES for 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is Cc1ccc2c(C(C)C)c3c(c(C)c2c1)-c1c2c(cc4c(CC(C)(C)C)cccc4c2cc[n+]1C)S3.
What is the InChIKey of 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
The InChIKey is HXXHPWMFJSJZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36NS/c1-19(2)29-24-13-12-20(3)16-26(24)21(4)30-32-31-25(14-15-35(32)8)23-11-9-10-22(18-34(5,6)7)27(23)17-28(31)36-33(29)30/h9-17,19H,18H2,1-8H3/q+1.
What are the key properties of 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene has a molecular weight of 490.74 g/mol, XLogP of 9.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 168732471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).