CID 71468375

C23H39NO5S — CID 71468375

IUPAC—
SMILESCCCCN(C)C[C@@H]1C(=O)O[C@H]2[C@H]1CCC1(CC1)[C@@H]1CCC3(CC3)[C@H]21.CS(=O)(=O)O
InChIInChI=1S/C22H35NO2.CH4O3S/c1-3-4-13-23(2)14-16-15-5-7-21(9-10-21)17-6-8-22(11-12-22)18(17)19(15)25-20(16)24;1-5(2,3)4/h15-19H,3-14H2,1-2H3;1H3,(H,2,3,4)/t15-,16-,17+,18-,19-;/m0./s1
InChIKeyKBXDXJHQRMQDGQ-GVMVNUFSSA-N
MW441.63 g/mol
LogP3.76
Rot. Bonds5

About CID 71468375

CID 71468375 (PubChem CID 71468375) has the molecular formula C23H39NO5S and a molecular weight of 441.63 g/mol.

Molecular Properties

Compound NameCID 71468375
PubChem CID71468375
Molecular FormulaC23H39NO5S
Molecular Weight441.63 g/mol
Exact Mass441.25
IUPAC Name—
SMILESCCCCN(C)C[C@@H]1C(=O)O[C@H]2[C@H]1CCC1(CC1)[C@@H]1CCC3(CC3)[C@H]21.CS(=O)(=O)O
InChIInChI=1S/C22H35NO2.CH4O3S/c1-3-4-13-23(2)14-16-15-5-7-21(9-10-21)17-6-8-22(11-12-22)18(17)19(15)25-20(16)24;1-5(2,3)4/h15-19H,3-14H2,1-2H3;1H3,(H,2,3,4)/t15-,16-,17+,18-,19-;/m0./s1
InChIKeyKBXDXJHQRMQDGQ-GVMVNUFSSA-N
XLogP3.76
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.63
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 71468375?
The IUPAC name of CID 71468375 (CID 71468375) is not available.
What is the SMILES notation for CID 71468375?
The canonical SMILES for CID 71468375 is CCCCN(C)C[C@@H]1C(=O)O[C@H]2[C@H]1CCC1(CC1)[C@@H]1CCC3(CC3)[C@H]21.CS(=O)(=O)O.
What is the InChIKey of CID 71468375?
The InChIKey is KBXDXJHQRMQDGQ-GVMVNUFSSA-N. The full InChI is InChI=1S/C22H35NO2.CH4O3S/c1-3-4-13-23(2)14-16-15-5-7-21(9-10-21)17-6-8-22(11-12-22)18(17)19(15)25-20(16)24;1-5(2,3)4/h15-19H,3-14H2,1-2H3;1H3,(H,2,3,4)/t15-,16-,17+,18-,19-;/m0./s1.
What are the key properties of CID 71468375?
CID 71468375 has a molecular weight of 441.63 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71468375 is sourced from PubChem (CID 71468375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).