benzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium

C22H38NO+ — CID 7091186

IUPACbenzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
SMILESCC(C)CC[C@@]1(CC[NH2+]Cc2ccccc2)CCO[C@H](C(C)C)C1
InChIInChI=1S/C22H37NO/c1-18(2)10-11-22(13-15-24-21(16-22)19(3)4)12-14-23-17-20-8-6-5-7-9-20/h5-9,18-19,21,23H,10-17H2,1-4H3/p+1/t21-,22+/m0/s1
InChIKeyTWEHSWBPHIACBO-FCHUYYIVSA-O
MW332.55 g/mol
LogP4.40
Rot. Bonds9

About benzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium

benzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium (PubChem CID 7091186) has the molecular formula C22H38NO+ and a molecular weight of 332.55 g/mol. Its IUPAC name is benzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium.

Molecular Properties

Compound Namebenzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
PubChem CID7091186
Molecular FormulaC22H38NO+
Molecular Weight332.55 g/mol
Exact Mass332.29
IUPAC Namebenzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
SMILESCC(C)CC[C@@]1(CC[NH2+]Cc2ccccc2)CCO[C@H](C(C)C)C1
InChIInChI=1S/C22H37NO/c1-18(2)10-11-22(13-15-24-21(16-22)19(3)4)12-14-23-17-20-8-6-5-7-9-20/h5-9,18-19,21,23H,10-17H2,1-4H3/p+1/t21-,22+/m0/s1
InChIKeyTWEHSWBPHIACBO-FCHUYYIVSA-O
XLogP4.40
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 benzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
The IUPAC name of benzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium (CID 7091186) is benzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium.
What is the SMILES notation for benzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
The canonical SMILES for benzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium is CC(C)CC[C@@]1(CC[NH2+]Cc2ccccc2)CCO[C@H](C(C)C)C1.
What is the InChIKey of benzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
The InChIKey is TWEHSWBPHIACBO-FCHUYYIVSA-O. The full InChI is InChI=1S/C22H37NO/c1-18(2)10-11-22(13-15-24-21(16-22)19(3)4)12-14-23-17-20-8-6-5-7-9-20/h5-9,18-19,21,23H,10-17H2,1-4H3/p+1/t21-,22+/m0/s1.
What are the key properties of benzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
benzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium has a molecular weight of 332.55 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium is sourced from PubChem (CID 7091186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).