2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide

C30H46BrN3O2 — CID 122188157

IUPAC2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide
SMILESCN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIInChI=1S/C30H45N3O2.BrH/c1-32-19-11-13-29(32)26-12-10-21-33(24-26)20-9-7-5-3-2-4-6-8-18-31-23-28-17-15-25-14-16-27(34)22-30(25)35-28;/h10,12,14,16,21-22,24,28-29,31H,2-9,11,13,15,17-20,23H2,1H3;1H/t28?,29-;/m0./s1
InChIKeyGTIPANYRNCQASG-ARHHNASGSA-N
MW560.62 g/mol
LogP2.55
Rot. Bonds14

About 2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide

2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide (PubChem CID 122188157) has the molecular formula C30H46BrN3O2 and a molecular weight of 560.62 g/mol. Its IUPAC name is 2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide.

Molecular Properties

Compound Name2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide
PubChem CID122188157
Molecular FormulaC30H46BrN3O2
Molecular Weight560.62 g/mol
Exact Mass559.28
IUPAC Name2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide
SMILESCN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIInChI=1S/C30H45N3O2.BrH/c1-32-19-11-13-29(32)26-12-10-21-33(24-26)20-9-7-5-3-2-4-6-8-18-31-23-28-17-15-25-14-16-27(34)22-30(25)35-28;/h10,12,14,16,21-22,24,28-29,31H,2-9,11,13,15,17-20,23H2,1H3;1H/t28?,29-;/m0./s1
InChIKeyGTIPANYRNCQASG-ARHHNASGSA-N
XLogP2.55
TPSA48.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide?
The IUPAC name of 2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide (CID 122188157) is 2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide.
What is the SMILES notation for 2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide?
The canonical SMILES for 2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide is CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-].
What is the InChIKey of 2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide?
The InChIKey is GTIPANYRNCQASG-ARHHNASGSA-N. The full InChI is InChI=1S/C30H45N3O2.BrH/c1-32-19-11-13-29(32)26-12-10-21-33(24-26)20-9-7-5-3-2-4-6-8-18-31-23-28-17-15-25-14-16-27(34)22-30(25)35-28;/h10,12,14,16,21-22,24,28-29,31H,2-9,11,13,15,17-20,23H2,1H3;1H/t28?,29-;/m0./s1.
What are the key properties of 2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide?
2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide has a molecular weight of 560.62 g/mol, XLogP of 2.55, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]decylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide is sourced from PubChem (CID 122188157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).