(2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium

C17H34NO4+ — CID 121274837

IUPAC(2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium
SMILESCCCCOC[C@H]1[C@H](OCCCC)[C@@H](OCCCC)C=[N+]1O
InChIInChI=1S/C17H34NO4/c1-4-7-10-20-14-15-17(22-12-9-6-3)16(13-18(15)19)21-11-8-5-2/h13,15-17,19H,4-12,14H2,1-3H3/q+1/t15-,16-,17-/m0/s1
InChIKeyCFRYOYUKTUQSOA-ULQDDVLXSA-N
MW316.46 g/mol
LogP3.03
Rot. Bonds13

About (2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium

(2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 121274837) has the molecular formula C17H34NO4+ and a molecular weight of 316.46 g/mol. Its IUPAC name is (2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name(2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID121274837
Molecular FormulaC17H34NO4+
Molecular Weight316.46 g/mol
Exact Mass316.25
IUPAC Name(2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium
SMILESCCCCOC[C@H]1[C@H](OCCCC)[C@@H](OCCCC)C=[N+]1O
InChIInChI=1S/C17H34NO4/c1-4-7-10-20-14-15-17(22-12-9-6-3)16(13-18(15)19)21-11-8-5-2/h13,15-17,19H,4-12,14H2,1-3H3/q+1/t15-,16-,17-/m0/s1
InChIKeyCFRYOYUKTUQSOA-ULQDDVLXSA-N
XLogP3.03
TPSA50.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of (2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium (CID 121274837) is (2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for (2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for (2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium is CCCCOC[C@H]1[C@H](OCCCC)[C@@H](OCCCC)C=[N+]1O.
What is the InChIKey of (2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is CFRYOYUKTUQSOA-ULQDDVLXSA-N. The full InChI is InChI=1S/C17H34NO4/c1-4-7-10-20-14-15-17(22-12-9-6-3)16(13-18(15)19)21-11-8-5-2/h13,15-17,19H,4-12,14H2,1-3H3/q+1/t15-,16-,17-/m0/s1.
What are the key properties of (2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium?
(2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 316.46 g/mol, XLogP of 3.03, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3,4-dibutoxy-2-(butoxymethyl)-1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 121274837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).