benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide

C27H26IN3O4 — CID 175154509

IUPACbenzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide
SMILESO=C(NC(CC[n+]1ccc2ccccc2n1)C(=O)OCc1ccccc1)OCc1ccccc1.[I-]
InChIInChI=1S/C27H25N3O4.HI/c31-26(33-19-21-9-3-1-4-10-21)25(28-27(32)34-20-22-11-5-2-6-12-22)16-18-30-17-15-23-13-7-8-14-24(23)29-30;/h1-15,17,25H,16,18-20H2;1H
InChIKeyWYSKJFHJFHQBCZ-UHFFFAOYSA-N
MW583.43 g/mol
LogP0.95
Rot. Bonds9

About benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide

benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide (PubChem CID 175154509) has the molecular formula C27H26IN3O4 and a molecular weight of 583.43 g/mol. Its IUPAC name is benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide.

Molecular Properties

Compound Namebenzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide
PubChem CID175154509
Molecular FormulaC27H26IN3O4
Molecular Weight583.43 g/mol
Exact Mass583.10
IUPAC Namebenzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide
SMILESO=C(NC(CC[n+]1ccc2ccccc2n1)C(=O)OCc1ccccc1)OCc1ccccc1.[I-]
InChIInChI=1S/C27H25N3O4.HI/c31-26(33-19-21-9-3-1-4-10-21)25(28-27(32)34-20-22-11-5-2-6-12-22)16-18-30-17-15-23-13-7-8-14-24(23)29-30;/h1-15,17,25H,16,18-20H2;1H
InChIKeyWYSKJFHJFHQBCZ-UHFFFAOYSA-N
XLogP0.95
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.43
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate
CID 10530319
[(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium
CID 162778783
benzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide
CID 10555608
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10670243
diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate
CID 15383000
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl N-(1,3-diamino-1-oxopropan-2-yl)carbamate
CID 130155607

Frequently Asked Questions

What is the IUPAC name of benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide?
The IUPAC name of benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide (CID 175154509) is benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide.
What is the SMILES notation for benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide?
The canonical SMILES for benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide is O=C(NC(CC[n+]1ccc2ccccc2n1)C(=O)OCc1ccccc1)OCc1ccccc1.[I-].
What is the InChIKey of benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide?
The InChIKey is WYSKJFHJFHQBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4.HI/c31-26(33-19-21-9-3-1-4-10-21)25(28-27(32)34-20-22-11-5-2-6-12-22)16-18-30-17-15-23-13-7-8-14-24(23)29-30;/h1-15,17,25H,16,18-20H2;1H.
What are the key properties of benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide?
benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide has a molecular weight of 583.43 g/mol, XLogP of 0.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide is sourced from PubChem (CID 175154509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).