CID 166570487

C27H45N4O6+ — CID 166570487

IUPAC—
SMILESCC1(C)CC(OC(=O)CCn2cc[n+](CCC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)c2)CC(C)(C)N1[O]
InChIInChI=1S/C27H45N4O6/c1-24(2)15-20(16-25(3,4)30(24)34)36-22(32)9-11-28-13-14-29(19-28)12-10-23(33)37-21-17-26(5,6)31(35)27(7,8)18-21/h13-14,19-21H,9-12,15-18H2,1-8H3/q+1
InChIKeyRLSLELLIRVYGQU-UHFFFAOYSA-N
MW521.68 g/mol
LogP3.38
Rot. Bonds8

About CID 166570487

CID 166570487 (PubChem CID 166570487) has the molecular formula C27H45N4O6+ and a molecular weight of 521.68 g/mol.

Molecular Properties

Compound NameCID 166570487
PubChem CID166570487
Molecular FormulaC27H45N4O6+
Molecular Weight521.68 g/mol
Exact Mass521.33
IUPAC Name—
SMILESCC1(C)CC(OC(=O)CCn2cc[n+](CCC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)c2)CC(C)(C)N1[O]
InChIInChI=1S/C27H45N4O6/c1-24(2)15-20(16-25(3,4)30(24)34)36-22(32)9-11-28-13-14-29(19-28)12-10-23(33)37-21-17-26(5,6)31(35)27(7,8)18-21/h13-14,19-21H,9-12,15-18H2,1-8H3/q+1
InChIKeyRLSLELLIRVYGQU-UHFFFAOYSA-N
XLogP3.38
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166570487?
The IUPAC name of CID 166570487 (CID 166570487) is not available.
What is the SMILES notation for CID 166570487?
The canonical SMILES for CID 166570487 is CC1(C)CC(OC(=O)CCn2cc[n+](CCC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)c2)CC(C)(C)N1[O].
What is the InChIKey of CID 166570487?
The InChIKey is RLSLELLIRVYGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N4O6/c1-24(2)15-20(16-25(3,4)30(24)34)36-22(32)9-11-28-13-14-29(19-28)12-10-23(33)37-21-17-26(5,6)31(35)27(7,8)18-21/h13-14,19-21H,9-12,15-18H2,1-8H3/q+1.
What are the key properties of CID 166570487?
CID 166570487 has a molecular weight of 521.68 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166570487 is sourced from PubChem (CID 166570487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).