[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide

C17H28Br2N4O — CID 139055284

IUPAC[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)CC[C@H](C[NH2+]CCCNC1=[NH+]CCCN1)O2
InChIInChI=1S/C17H26N4O.2BrH/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17;;/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21);2*1H/t15-;;/m1../s1
InChIKeyLEFCRCUDKDSLSX-QCUBGVIVSA-N
MW464.25 g/mol
LogP-7.64
Rot. Bonds6

About [(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide

[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide (PubChem CID 139055284) has the molecular formula C17H28Br2N4O and a molecular weight of 464.25 g/mol. Its IUPAC name is [(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide.

Molecular Properties

Compound Name[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide
PubChem CID139055284
Molecular FormulaC17H28Br2N4O
Molecular Weight464.25 g/mol
Exact Mass462.06
IUPAC Name[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)CC[C@H](C[NH2+]CCCNC1=[NH+]CCCN1)O2
InChIInChI=1S/C17H26N4O.2BrH/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17;;/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21);2*1H/t15-;;/m1../s1
InChIKeyLEFCRCUDKDSLSX-QCUBGVIVSA-N
XLogP-7.64
TPSA63.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.25
LogP ≤ 5-7.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide?
The IUPAC name of [(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide (CID 139055284) is [(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide.
What is the SMILES notation for [(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide?
The canonical SMILES for [(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide is [Br-].[Br-].c1ccc2c(c1)CC[C@H](C[NH2+]CCCNC1=[NH+]CCCN1)O2.
What is the InChIKey of [(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide?
The InChIKey is LEFCRCUDKDSLSX-QCUBGVIVSA-N. The full InChI is InChI=1S/C17H26N4O.2BrH/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17;;/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21);2*1H/t15-;;/m1../s1.
What are the key properties of [(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide?
[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide has a molecular weight of 464.25 g/mol, XLogP of -7.64, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,4-dihydro-2H-chromen-2-yl]methyl-[3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)propyl]azanium dibromide is sourced from PubChem (CID 139055284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).