CID 143964662

C19H31N2O5S+ — CID 143964662

IUPAC—
SMILESCC(C)(C(=O)Nc1cc(C2(CO)CCCCC2)no1)[SH+](=O)C1CCOCC1
InChIInChI=1S/C19H30N2O5S/c1-18(2,27(24)14-6-10-25-11-7-14)17(23)20-16-12-15(21-26-16)19(13-22)8-4-3-5-9-19/h12,14,22H,3-11,13H2,1-2H3,(H,20,23)/p+1
InChIKeyJDNMQMDOELXZLD-UHFFFAOYSA-O
MW399.53 g/mol
LogP2.46
Rot. Bonds6

About CID 143964662

CID 143964662 (PubChem CID 143964662) has the molecular formula C19H31N2O5S+ and a molecular weight of 399.53 g/mol.

Molecular Properties

Compound NameCID 143964662
PubChem CID143964662
Molecular FormulaC19H31N2O5S+
Molecular Weight399.53 g/mol
Exact Mass399.19
IUPAC Name—
SMILESCC(C)(C(=O)Nc1cc(C2(CO)CCCCC2)no1)[SH+](=O)C1CCOCC1
InChIInChI=1S/C19H30N2O5S/c1-18(2,27(24)14-6-10-25-11-7-14)17(23)20-16-12-15(21-26-16)19(13-22)8-4-3-5-9-19/h12,14,22H,3-11,13H2,1-2H3,(H,20,23)/p+1
InChIKeyJDNMQMDOELXZLD-UHFFFAOYSA-O
XLogP2.46
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 143964662?
The IUPAC name of CID 143964662 (CID 143964662) is not available.
What is the SMILES notation for CID 143964662?
The canonical SMILES for CID 143964662 is CC(C)(C(=O)Nc1cc(C2(CO)CCCCC2)no1)[SH+](=O)C1CCOCC1.
What is the InChIKey of CID 143964662?
The InChIKey is JDNMQMDOELXZLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N2O5S/c1-18(2,27(24)14-6-10-25-11-7-14)17(23)20-16-12-15(21-26-16)19(13-22)8-4-3-5-9-19/h12,14,22H,3-11,13H2,1-2H3,(H,20,23)/p+1.
What are the key properties of CID 143964662?
CID 143964662 has a molecular weight of 399.53 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143964662 is sourced from PubChem (CID 143964662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).