CID 102300900

C22H22NO3+2 — CID 102300900

IUPAC—
SMILESC[C@H]([NH2+]OC(=O)c1ccc(C(=[O+])[C@@H]2[C@@H]3C=CC[C@@H]32)cc1)c1ccccc1
InChIInChI=1S/C22H21NO3/c1-14(15-6-3-2-4-7-15)23-26-22(25)17-12-10-16(11-13-17)21(24)20-18-8-5-9-19(18)20/h2-8,10-14,18-20,23H,9H2,1H3/q+1/p+1/t14-,18+,19-,20+/m0/s1
InChIKeyXTVZTVSQIKVAMO-WEFJBSGNSA-O
MW348.42 g/mol
LogP3.09
Rot. Bonds6

About CID 102300900

CID 102300900 (PubChem CID 102300900) has the molecular formula C22H22NO3+2 and a molecular weight of 348.42 g/mol.

Molecular Properties

Compound NameCID 102300900
PubChem CID102300900
Molecular FormulaC22H22NO3+2
Molecular Weight348.42 g/mol
Exact Mass348.16
IUPAC Name—
SMILESC[C@H]([NH2+]OC(=O)c1ccc(C(=[O+])[C@@H]2[C@@H]3C=CC[C@@H]32)cc1)c1ccccc1
InChIInChI=1S/C22H21NO3/c1-14(15-6-3-2-4-7-15)23-26-22(25)17-12-10-16(11-13-17)21(24)20-18-8-5-9-19(18)20/h2-8,10-14,18-20,23H,9H2,1H3/q+1/p+1/t14-,18+,19-,20+/m0/s1
InChIKeyXTVZTVSQIKVAMO-WEFJBSGNSA-O
XLogP3.09
TPSA62.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 102300900?
The IUPAC name of CID 102300900 (CID 102300900) is not available.
What is the SMILES notation for CID 102300900?
The canonical SMILES for CID 102300900 is C[C@H]([NH2+]OC(=O)c1ccc(C(=[O+])[C@@H]2[C@@H]3C=CC[C@@H]32)cc1)c1ccccc1.
What is the InChIKey of CID 102300900?
The InChIKey is XTVZTVSQIKVAMO-WEFJBSGNSA-O. The full InChI is InChI=1S/C22H21NO3/c1-14(15-6-3-2-4-7-15)23-26-22(25)17-12-10-16(11-13-17)21(24)20-18-8-5-9-19(18)20/h2-8,10-14,18-20,23H,9H2,1H3/q+1/p+1/t14-,18+,19-,20+/m0/s1.
What are the key properties of CID 102300900?
CID 102300900 has a molecular weight of 348.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102300900 is sourced from PubChem (CID 102300900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).