CID 177444021

C32H46N3O5 — CID 177444021

IUPAC—
SMILESCC1(C)CC(C(=O)OCCCCCCCCCCCOc2ccc(/N=[N+](\[O-])c3ccccc3)cc2)C(C)(C)N1[O]
InChIInChI=1S/C32H46N3O5/c1-31(2)25-29(32(3,4)35(31)38)30(36)40-24-16-11-9-7-5-6-8-10-15-23-39-28-21-19-26(20-22-28)33-34(37)27-17-13-12-14-18-27/h12-14,17-22,29H,5-11,15-16,23-25H2,1-4H3/b34-33-
InChIKeyQGYBWRDGXIWOOW-YHZPTAEISA-N
MW552.74 g/mol
LogP8.27
Rot. Bonds16

About CID 177444021

CID 177444021 (PubChem CID 177444021) has the molecular formula C32H46N3O5 and a molecular weight of 552.74 g/mol.

Molecular Properties

Compound NameCID 177444021
PubChem CID177444021
Molecular FormulaC32H46N3O5
Molecular Weight552.74 g/mol
Exact Mass552.34
IUPAC Name—
SMILESCC1(C)CC(C(=O)OCCCCCCCCCCCOc2ccc(/N=[N+](\[O-])c3ccccc3)cc2)C(C)(C)N1[O]
InChIInChI=1S/C32H46N3O5/c1-31(2)25-29(32(3,4)35(31)38)30(36)40-24-16-11-9-7-5-6-8-10-15-23-39-28-21-19-26(20-22-28)33-34(37)27-17-13-12-14-18-27/h12-14,17-22,29H,5-11,15-16,23-25H2,1-4H3/b34-33-
InChIKeyQGYBWRDGXIWOOW-YHZPTAEISA-N
XLogP8.27
TPSA97.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177444021?
The IUPAC name of CID 177444021 (CID 177444021) is not available.
What is the SMILES notation for CID 177444021?
The canonical SMILES for CID 177444021 is CC1(C)CC(C(=O)OCCCCCCCCCCCOc2ccc(/N=[N+](\[O-])c3ccccc3)cc2)C(C)(C)N1[O].
What is the InChIKey of CID 177444021?
The InChIKey is QGYBWRDGXIWOOW-YHZPTAEISA-N. The full InChI is InChI=1S/C32H46N3O5/c1-31(2)25-29(32(3,4)35(31)38)30(36)40-24-16-11-9-7-5-6-8-10-15-23-39-28-21-19-26(20-22-28)33-34(37)27-17-13-12-14-18-27/h12-14,17-22,29H,5-11,15-16,23-25H2,1-4H3/b34-33-.
What are the key properties of CID 177444021?
CID 177444021 has a molecular weight of 552.74 g/mol, XLogP of 8.27, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177444021 is sourced from PubChem (CID 177444021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).