tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate

C27H34N3O4+ — CID 59863982

IUPACtert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate
SMILESCCN(CC)c1ccc2cc(/C=C/c3cccc[n+]3CCNC(=O)OC(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C27H33N3O4/c1-6-29(7-2)23-14-11-20-18-21(25(31)33-24(20)19-23)12-13-22-10-8-9-16-30(22)17-15-28-26(32)34-27(3,4)5/h8-14,16,18-19H,6-7,15,17H2,1-5H3/p+1
InChIKeyFLZWFLYUDNFWDX-UHFFFAOYSA-O
MW464.59 g/mol
LogP4.62
Rot. Bonds8

About tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate

tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate (PubChem CID 59863982) has the molecular formula C27H34N3O4+ and a molecular weight of 464.59 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate
PubChem CID59863982
Molecular FormulaC27H34N3O4+
Molecular Weight464.59 g/mol
Exact Mass464.25
IUPAC Nametert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate
SMILESCCN(CC)c1ccc2cc(/C=C/c3cccc[n+]3CCNC(=O)OC(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C27H33N3O4/c1-6-29(7-2)23-14-11-20-18-21(25(31)33-24(20)19-23)12-13-22-10-8-9-16-30(22)17-15-28-26(32)34-27(3,4)5/h8-14,16,18-19H,6-7,15,17H2,1-5H3/p+1
InChIKeyFLZWFLYUDNFWDX-UHFFFAOYSA-O
XLogP4.62
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate (CID 59863982) is tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate is CCN(CC)c1ccc2cc(/C=C/c3cccc[n+]3CCNC(=O)OC(C)(C)C)c(=O)oc2c1.
What is the InChIKey of tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate?
The InChIKey is FLZWFLYUDNFWDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33N3O4/c1-6-29(7-2)23-14-11-20-18-21(25(31)33-24(20)19-23)12-13-22-10-8-9-16-30(22)17-15-28-26(32)34-27(3,4)5/h8-14,16,18-19H,6-7,15,17H2,1-5H3/p+1.
What are the key properties of tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate?
tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate has a molecular weight of 464.59 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]carbamate is sourced from PubChem (CID 59863982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).