tert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate

C44H58N10O10+2 — CID 129250733

IUPACtert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[n+]1ccn(-c2ccc(OCCON)cn2)c1.CC(C)(C)OC(=O)NCCC[n+]1ccn(-c2ccc(OCCON3C(=O)c4ccccc4C3=O)cn2)c1
InChIInChI=1S/C26H29N5O6.C18H27N5O4/c1-26(2,3)37-25(34)27-11-6-12-29-13-14-30(18-29)22-10-9-19(17-28-22)35-15-16-36-31-23(32)20-7-4-5-8-21(20)24(31)33;1-18(2,3)27-17(24)20-7-4-8-22-9-10-23(14-22)16-6-5-15(13-21-16)25-11-12-26-19/h4-5,7-10,13-14,17-18H,6,11-12,15-16H2,1-3H3;5-6,9-10,13-14H,4,7-8,11-12,19H2,1-3H3/p+2
InChIKeySTXORVHPDIUAQH-UHFFFAOYSA-P
MW887.01 g/mol
LogP4.02
Rot. Bonds19

About tert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate

tert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate (PubChem CID 129250733) has the molecular formula C44H58N10O10+2 and a molecular weight of 887.01 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate
PubChem CID129250733
Molecular FormulaC44H58N10O10+2
Molecular Weight887.01 g/mol
Exact Mass886.43
IUPAC Nametert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[n+]1ccn(-c2ccc(OCCON)cn2)c1.CC(C)(C)OC(=O)NCCC[n+]1ccn(-c2ccc(OCCON3C(=O)c4ccccc4C3=O)cn2)c1
InChIInChI=1S/C26H29N5O6.C18H27N5O4/c1-26(2,3)37-25(34)27-11-6-12-29-13-14-30(18-29)22-10-9-19(17-28-22)35-15-16-36-31-23(32)20-7-4-5-8-21(20)24(31)33;1-18(2,3)27-17(24)20-7-4-8-22-9-10-23(14-22)16-6-5-15(13-21-16)25-11-12-26-19/h4-5,7-10,13-14,17-18H,6,11-12,15-16H2,1-3H3;5-6,9-10,13-14H,4,7-8,11-12,19H2,1-3H3/p+2
InChIKeySTXORVHPDIUAQH-UHFFFAOYSA-P
XLogP4.02
TPSA220.38 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.01
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate with MolForge

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Related Compounds

(2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 129250313
tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]oxy-3-pyridinyl]oxy]propanoate
CID 129250933
2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid
CID 129250611
tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]-3-pyridinyl]oxy]propanoate
CID 160549501
tert-butyl N-[5-[(6-bromo-3-pyridinyl)oxy]pentyl]carbamate
CID 165369012
tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate
CID 160890447
tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate
CID 129250740
tert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 166727046
tert-butyl N-[amino-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]methylidene]carbamate
CID 123866820
benzhydryl 3-(1,3-dioxoisoindol-2-yl)oxy-2-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate
CID 129251141
2-(2-aminoethoxy)isoindole-1,3-dione;tert-butyl N-chlorosulfonylcarbamate;tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)oxypropylsulfonyl]carbamate;hydrochloride
CID 159273931
tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate
CID 68563528

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate (CID 129250733) is tert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCC[n+]1ccn(-c2ccc(OCCON)cn2)c1.CC(C)(C)OC(=O)NCCC[n+]1ccn(-c2ccc(OCCON3C(=O)c4ccccc4C3=O)cn2)c1.
What is the InChIKey of tert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate?
The InChIKey is STXORVHPDIUAQH-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H29N5O6.C18H27N5O4/c1-26(2,3)37-25(34)27-11-6-12-29-13-14-30(18-29)22-10-9-19(17-28-22)35-15-16-36-31-23(32)20-7-4-5-8-21(20)24(31)33;1-18(2,3)27-17(24)20-7-4-8-22-9-10-23(14-22)16-6-5-15(13-21-16)25-11-12-26-19/h4-5,7-10,13-14,17-18H,6,11-12,15-16H2,1-3H3;5-6,9-10,13-14H,4,7-8,11-12,19H2,1-3H3/p+2.
What are the key properties of tert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate?
tert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate has a molecular weight of 887.01 g/mol, XLogP of 4.02, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[5-(2-aminooxyethoxy)-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate;tert-butyl N-[3-[3-[5-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-2-pyridinyl]imidazol-1-ium-1-yl]propyl]carbamate is sourced from PubChem (CID 129250733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).