CID 176925005

C22H37N4O2Pb — CID 176925005

IUPAC—
SMILESCC.CN(C)CCOCC1c2c(OC3CC4(CNC4)C3)ccnc2CCN1C[Pb]
InChIInChI=1S/C20H31N4O2.C2H6.Pb/c1-23(2)8-9-25-12-17-19-16(5-7-24(17)3)22-6-4-18(19)26-15-10-20(11-15)13-21-14-20;1-2;/h4,6,15,17,21H,3,5,7-14H2,1-2H3;1-2H3;
InChIKeyBZXDTUPMPDRGHI-UHFFFAOYSA-N
MW596.76 g/mol
LogP1.84
Rot. Bonds8

About CID 176925005

CID 176925005 (PubChem CID 176925005) has the molecular formula C22H37N4O2Pb and a molecular weight of 596.76 g/mol.

Molecular Properties

Compound NameCID 176925005
PubChem CID176925005
Molecular FormulaC22H37N4O2Pb
Molecular Weight596.76 g/mol
Exact Mass597.27
IUPAC Name—
SMILESCC.CN(C)CCOCC1c2c(OC3CC4(CNC4)C3)ccnc2CCN1C[Pb]
InChIInChI=1S/C20H31N4O2.C2H6.Pb/c1-23(2)8-9-25-12-17-19-16(5-7-24(17)3)22-6-4-18(19)26-15-10-20(11-15)13-21-14-20;1-2;/h4,6,15,17,21H,3,5,7-14H2,1-2H3;1-2H3;
InChIKeyBZXDTUPMPDRGHI-UHFFFAOYSA-N
XLogP1.84
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.76
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176925005?
The IUPAC name of CID 176925005 (CID 176925005) is not available.
What is the SMILES notation for CID 176925005?
The canonical SMILES for CID 176925005 is CC.CN(C)CCOCC1c2c(OC3CC4(CNC4)C3)ccnc2CCN1C[Pb].
What is the InChIKey of CID 176925005?
The InChIKey is BZXDTUPMPDRGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N4O2.C2H6.Pb/c1-23(2)8-9-25-12-17-19-16(5-7-24(17)3)22-6-4-18(19)26-15-10-20(11-15)13-21-14-20;1-2;/h4,6,15,17,21H,3,5,7-14H2,1-2H3;1-2H3;.
What are the key properties of CID 176925005?
CID 176925005 has a molecular weight of 596.76 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176925005 is sourced from PubChem (CID 176925005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).