CID 11592494

C29H53N4O4+ — CID 11592494

IUPAC—
SMILESCC1(C)CC(OCCCCn2cc[n+](CCCCOC3CC(C)(C)N([O])C(C)(C)C3)c2)CC(C)(C)N1[O]
InChIInChI=1S/C29H53N4O4/c1-26(2)19-24(20-27(3,4)32(26)34)36-17-11-9-13-30-15-16-31(23-30)14-10-12-18-37-25-21-28(5,6)33(35)29(7,8)22-25/h15-16,23-25H,9-14,17-22H2,1-8H3/q+1
InChIKeyAQADXGBGNSRPOW-UHFFFAOYSA-N
MW521.77 g/mol
LogP5.10
Rot. Bonds12

About CID 11592494

CID 11592494 (PubChem CID 11592494) has the molecular formula C29H53N4O4+ and a molecular weight of 521.77 g/mol.

Molecular Properties

Compound NameCID 11592494
PubChem CID11592494
Molecular FormulaC29H53N4O4+
Molecular Weight521.77 g/mol
Exact Mass521.41
IUPAC Name—
SMILESCC1(C)CC(OCCCCn2cc[n+](CCCCOC3CC(C)(C)N([O])C(C)(C)C3)c2)CC(C)(C)N1[O]
InChIInChI=1S/C29H53N4O4/c1-26(2)19-24(20-27(3,4)32(26)34)36-17-11-9-13-30-15-16-31(23-30)14-10-12-18-37-25-21-28(5,6)33(35)29(7,8)22-25/h15-16,23-25H,9-14,17-22H2,1-8H3/q+1
InChIKeyAQADXGBGNSRPOW-UHFFFAOYSA-N
XLogP5.10
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.77
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 11154897
CID 11154897
CID 11516780
CID 11516780
(2,2,6,6-Tetramethyl-1-oxidopiperidin-4-yl) 2-(3-methylimidazol-3-ium-1-yl)acetate
CID 59510316
(2,2,6,6-Tetramethyl-1-oxidopiperidin-4-yl) 2-imidazol-1-ylacetate
CID 59510326
Ethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate
CID 166148897
1-Hydroxy-4-[3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl]imidazol-1-ium-1-yl]propoxy]-2,2,6,6-tetramethylpiperidine
CID 166148904
(1-Hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-oxoethyl]imidazol-3-ium-1-yl]acetate
CID 166148916
1-Hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine
CID 166148935
CID 166570481
CID 166570481
CID 166570487
CID 166570487
(1-Hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate
CID 167290042
2-[3-[2-Hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate
CID 174618419

Frequently Asked Questions

What is the IUPAC name of CID 11592494?
The IUPAC name of CID 11592494 (CID 11592494) is not available.
What is the SMILES notation for CID 11592494?
The canonical SMILES for CID 11592494 is CC1(C)CC(OCCCCn2cc[n+](CCCCOC3CC(C)(C)N([O])C(C)(C)C3)c2)CC(C)(C)N1[O].
What is the InChIKey of CID 11592494?
The InChIKey is AQADXGBGNSRPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N4O4/c1-26(2)19-24(20-27(3,4)32(26)34)36-17-11-9-13-30-15-16-31(23-30)14-10-12-18-37-25-21-28(5,6)33(35)29(7,8)22-25/h15-16,23-25H,9-14,17-22H2,1-8H3/q+1.
What are the key properties of CID 11592494?
CID 11592494 has a molecular weight of 521.77 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11592494 is sourced from PubChem (CID 11592494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).