1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate

C22H27N3O5 — CID 58871774

IUPAC1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate
SMILESO=C(C[n+]1cccc(C(=O)[O-])c1)NCCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O5/c26-20(16-25-14-8-11-19(15-25)21(27)28)23-12-6-1-2-7-13-24-22(29)30-17-18-9-4-3-5-10-18/h3-5,8-11,14-15H,1-2,6-7,12-13,16-17H2,(H2-,23,24,26,27,28,29)
InChIKeyLXZIDJCEODRXAD-UHFFFAOYSA-N
MW413.47 g/mol
LogP0.94
Rot. Bonds12

About 1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate

1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate (PubChem CID 58871774) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate
PubChem CID58871774
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate
SMILESO=C(C[n+]1cccc(C(=O)[O-])c1)NCCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O5/c26-20(16-25-14-8-11-19(15-25)21(27)28)23-12-6-1-2-7-13-24-22(29)30-17-18-9-4-3-5-10-18/h3-5,8-11,14-15H,1-2,6-7,12-13,16-17H2,(H2-,23,24,26,27,28,29)
InChIKeyLXZIDJCEODRXAD-UHFFFAOYSA-N
XLogP0.94
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 50.94
H-Bond Donors ≤ 52
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

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(8-bromooctyl)carbamate
CID 86200547
sodium 6-(phenylmethoxycarbonylamino)hexanoate
CID 102088654
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-(5-aminooxypentyl)carbamate;hydrochloride
CID 165436022
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate?
The IUPAC name of 1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate (CID 58871774) is 1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for 1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for 1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate is O=C(C[n+]1cccc(C(=O)[O-])c1)NCCCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of 1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate?
The InChIKey is LXZIDJCEODRXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c26-20(16-25-14-8-11-19(15-25)21(27)28)23-12-6-1-2-7-13-24-22(29)30-17-18-9-4-3-5-10-18/h3-5,8-11,14-15H,1-2,6-7,12-13,16-17H2,(H2-,23,24,26,27,28,29).
What are the key properties of 1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate?
1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 0.94, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 58871774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).