CID 177073534

C29H55N4O4+ — CID 177073534

IUPAC—
SMILESCC1(C)CC(OCCCCN2C=[N+](CCCCOC3CC(C)(C)N([O])C(C)(C)C3)CC2)CC(C)(C)N1[O]
InChIInChI=1S/C29H55N4O4/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/h23-25H,9-22H2,1-8H3/q+1
InChIKeySHWHLECWAXZKEL-UHFFFAOYSA-N
MW523.78 g/mol
LogP4.67
Rot. Bonds12

About CID 177073534

CID 177073534 (PubChem CID 177073534) has the molecular formula C29H55N4O4+ and a molecular weight of 523.78 g/mol.

Molecular Properties

Compound NameCID 177073534
PubChem CID177073534
Molecular FormulaC29H55N4O4+
Molecular Weight523.78 g/mol
Exact Mass523.42
IUPAC Name—
SMILESCC1(C)CC(OCCCCN2C=[N+](CCCCOC3CC(C)(C)N([O])C(C)(C)C3)CC2)CC(C)(C)N1[O]
InChIInChI=1S/C29H55N4O4/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/h23-25H,9-22H2,1-8H3/q+1
InChIKeySHWHLECWAXZKEL-UHFFFAOYSA-N
XLogP4.67
TPSA70.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.78
LogP ≤ 54.67
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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Frequently Asked Questions

What is the IUPAC name of CID 177073534?
The IUPAC name of CID 177073534 (CID 177073534) is not available.
What is the SMILES notation for CID 177073534?
The canonical SMILES for CID 177073534 is CC1(C)CC(OCCCCN2C=[N+](CCCCOC3CC(C)(C)N([O])C(C)(C)C3)CC2)CC(C)(C)N1[O].
What is the InChIKey of CID 177073534?
The InChIKey is SHWHLECWAXZKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55N4O4/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/h23-25H,9-22H2,1-8H3/q+1.
What are the key properties of CID 177073534?
CID 177073534 has a molecular weight of 523.78 g/mol, XLogP of 4.67, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177073534 is sourced from PubChem (CID 177073534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).