[[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol

C23H47N2PS — CID 134536294

IUPAC[[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol
SMILESC=C(C)C(C(=C)N(CS)C(C)C)C(C(C)(C)CC)C(C)(P)CC(C)(C)NC
InChIInChI=1S/C23H47N2PS/c1-13-21(7,8)20(23(11,26)14-22(9,10)24-12)19(16(2)3)18(6)25(15-27)17(4)5/h17,19-20,24,27H,2,6,13-15,26H2,1,3-5,7-12H3
InChIKeyOXWTVHNHWZTEJB-UHFFFAOYSA-N
MW414.68 g/mol
LogP6.36
Rot. Bonds12

About [[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol

[[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol (PubChem CID 134536294) has the molecular formula C23H47N2PS and a molecular weight of 414.68 g/mol. Its IUPAC name is [[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol.

Molecular Properties

Compound Name[[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol
PubChem CID134536294
Molecular FormulaC23H47N2PS
Molecular Weight414.68 g/mol
Exact Mass414.32
IUPAC Name[[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol
SMILESC=C(C)C(C(=C)N(CS)C(C)C)C(C(C)(C)CC)C(C)(P)CC(C)(C)NC
InChIInChI=1S/C23H47N2PS/c1-13-21(7,8)20(23(11,26)14-22(9,10)24-12)19(16(2)3)18(6)25(15-27)17(4)5/h17,19-20,24,27H,2,6,13-15,26H2,1,3-5,7-12H3
InChIKeyOXWTVHNHWZTEJB-UHFFFAOYSA-N
XLogP6.36
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,7,8,9-pentamethyl-N-(3-phosphanylbut-3-enyl)dec-1-en-2-amine
CID 126559508
8-(Butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol
CID 138480749
3,4,4,7-tetramethyl-N-(3-phosphanylbut-3-enyl)non-1-en-2-amine
CID 139293772
3-(2,4-dimethyl-5-methylideneoctan-2-yl)-1-N,4-N-dimethyl-2-methylidene-1-N-prop-1-en-2-ylpentane-1,4-diamine
CID 156128684
N'-tert-butyl-N-methyl-N'-(5,5,7-trimethyl-6-methylideneoct-1-en-2-yl)decane-1,10-diamine
CID 166857825

Frequently Asked Questions

What is the IUPAC name of [[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol?
The IUPAC name of [[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol (CID 134536294) is [[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol.
What is the SMILES notation for [[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol?
The canonical SMILES for [[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol is C=C(C)C(C(=C)N(CS)C(C)C)C(C(C)(C)CC)C(C)(P)CC(C)(C)NC.
What is the InChIKey of [[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol?
The InChIKey is OXWTVHNHWZTEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N2PS/c1-13-21(7,8)20(23(11,26)14-22(9,10)24-12)19(16(2)3)18(6)25(15-27)17(4)5/h17,19-20,24,27H,2,6,13-15,26H2,1,3-5,7-12H3.
What are the key properties of [[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol?
[[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol has a molecular weight of 414.68 g/mol, XLogP of 6.36, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[5,7-dimethyl-7-(methylamino)-4-(2-methylbutan-2-yl)-5-phosphanyl-3-prop-1-en-2-yloct-1-en-2-yl]-propan-2-ylamino]methanethiol is sourced from PubChem (CID 134536294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).