CID 134787184

C21H38N2O4S — CID 134787184

IUPAC—
SMILESCC(C(=O)NC1CCCC1)[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/C21H38N2O4S/c1-13(20(25)22-15-7-5-6-8-15)16-9-11-21(3)12-10-17(23-28(4,26)27)14(2)18(21)19(16)24/h13-19,24H,5-12H2,1-4H3,(H2-,22,23,25,26,27)/t13?,14-,16+,17+,18-,19+,21+/m1/s1
InChIKeyRHXVNFRASDYWCT-XZJJRQKUSA-N
MW414.61 g/mol
LogP2.64
Rot. Bonds5

About CID 134787184

CID 134787184 (PubChem CID 134787184) has the molecular formula C21H38N2O4S and a molecular weight of 414.61 g/mol.

Molecular Properties

Compound NameCID 134787184
PubChem CID134787184
Molecular FormulaC21H38N2O4S
Molecular Weight414.61 g/mol
Exact Mass414.26
IUPAC Name—
SMILESCC(C(=O)NC1CCCC1)[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/C21H38N2O4S/c1-13(20(25)22-15-7-5-6-8-15)16-9-11-21(3)12-10-17(23-28(4,26)27)14(2)18(21)19(16)24/h13-19,24H,5-12H2,1-4H3,(H2-,22,23,25,26,27)/t13?,14-,16+,17+,18-,19+,21+/m1/s1
InChIKeyRHXVNFRASDYWCT-XZJJRQKUSA-N
XLogP2.64
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134787184?
The IUPAC name of CID 134787184 (CID 134787184) is not available.
What is the SMILES notation for CID 134787184?
The canonical SMILES for CID 134787184 is CC(C(=O)NC1CCCC1)[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 134787184?
The InChIKey is RHXVNFRASDYWCT-XZJJRQKUSA-N. The full InChI is InChI=1S/C21H38N2O4S/c1-13(20(25)22-15-7-5-6-8-15)16-9-11-21(3)12-10-17(23-28(4,26)27)14(2)18(21)19(16)24/h13-19,24H,5-12H2,1-4H3,(H2-,22,23,25,26,27)/t13?,14-,16+,17+,18-,19+,21+/m1/s1.
What are the key properties of CID 134787184?
CID 134787184 has a molecular weight of 414.61 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787184 is sourced from PubChem (CID 134787184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).