CID 134787180

C19H36N2O5S — CID 134787180

IUPAC—
SMILESCOCCNC(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](N[S+](C)(=O)[O-])[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C19H36N2O5S/c1-12(18(23)20-10-11-26-4)14-6-8-19(3)9-7-15(21-27(5,24)25)13(2)16(19)17(14)22/h12-17,22H,6-11H2,1-5H3,(H2-,20,21,23,24,25)/t12?,13-,14+,15+,16-,17+,19+/m1/s1
InChIKeyMUDOKNZVTMAZRU-VQPMZIEUSA-N
MW404.57 g/mol
LogP1.34
Rot. Bonds7

About CID 134787180

CID 134787180 (PubChem CID 134787180) has the molecular formula C19H36N2O5S and a molecular weight of 404.57 g/mol.

Molecular Properties

Compound NameCID 134787180
PubChem CID134787180
Molecular FormulaC19H36N2O5S
Molecular Weight404.57 g/mol
Exact Mass404.23
IUPAC Name—
SMILESCOCCNC(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](N[S+](C)(=O)[O-])[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C19H36N2O5S/c1-12(18(23)20-10-11-26-4)14-6-8-19(3)9-7-15(21-27(5,24)25)13(2)16(19)17(14)22/h12-17,22H,6-11H2,1-5H3,(H2-,20,21,23,24,25)/t12?,13-,14+,15+,16-,17+,19+/m1/s1
InChIKeyMUDOKNZVTMAZRU-VQPMZIEUSA-N
XLogP1.34
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.57
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134787180?
The IUPAC name of CID 134787180 (CID 134787180) is not available.
What is the SMILES notation for CID 134787180?
The canonical SMILES for CID 134787180 is COCCNC(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](N[S+](C)(=O)[O-])[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of CID 134787180?
The InChIKey is MUDOKNZVTMAZRU-VQPMZIEUSA-N. The full InChI is InChI=1S/C19H36N2O5S/c1-12(18(23)20-10-11-26-4)14-6-8-19(3)9-7-15(21-27(5,24)25)13(2)16(19)17(14)22/h12-17,22H,6-11H2,1-5H3,(H2-,20,21,23,24,25)/t12?,13-,14+,15+,16-,17+,19+/m1/s1.
What are the key properties of CID 134787180?
CID 134787180 has a molecular weight of 404.57 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787180 is sourced from PubChem (CID 134787180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).