CID 70216577

C29H42N2O4 — CID 70216577

IUPAC—
SMILESCOCCCC1=NC2(C(=O)N1CCOC)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1
InChIInChI=1S/C29H42N2O4/c1-33-17-4-5-26-30-29(27(32)31(26)16-18-34-2)25-19-22(9-8-21-6-7-21)10-11-23(25)20-28(29)14-12-24(35-3)13-15-28/h10-11,19,21,24H,4-9,12-18,20H2,1-3H3
InChIKeyOYMOCYKLKPKCKX-UHFFFAOYSA-N
MW482.67 g/mol
LogP4.67
Rot. Bonds11

About CID 70216577

CID 70216577 (PubChem CID 70216577) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol.

Molecular Properties

Compound NameCID 70216577
PubChem CID70216577
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name—
SMILESCOCCCC1=NC2(C(=O)N1CCOC)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1
InChIInChI=1S/C29H42N2O4/c1-33-17-4-5-26-30-29(27(32)31(26)16-18-34-2)25-19-22(9-8-21-6-7-21)10-11-23(25)20-28(29)14-12-24(35-3)13-15-28/h10-11,19,21,24H,4-9,12-18,20H2,1-3H3
InChIKeyOYMOCYKLKPKCKX-UHFFFAOYSA-N
XLogP4.67
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 70216577?
The IUPAC name of CID 70216577 (CID 70216577) is not available.
What is the SMILES notation for CID 70216577?
The canonical SMILES for CID 70216577 is COCCCC1=NC2(C(=O)N1CCOC)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1.
What is the InChIKey of CID 70216577?
The InChIKey is OYMOCYKLKPKCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-33-17-4-5-26-30-29(27(32)31(26)16-18-34-2)25-19-22(9-8-21-6-7-21)10-11-23(25)20-28(29)14-12-24(35-3)13-15-28/h10-11,19,21,24H,4-9,12-18,20H2,1-3H3.
What are the key properties of CID 70216577?
CID 70216577 has a molecular weight of 482.67 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70216577 is sourced from PubChem (CID 70216577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).