dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium

C22H37N2O2+ — CID 7094232

IUPACdimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium
SMILESCc1ccc([C@@]2(CC(=O)NCCC[NH+](C)C)CCO[C@H](C(C)C)C2)cc1
InChIInChI=1S/C22H36N2O2/c1-17(2)20-15-22(11-14-26-20,19-9-7-18(3)8-10-19)16-21(25)23-12-6-13-24(4)5/h7-10,17,20H,6,11-16H2,1-5H3,(H,23,25)/p+1/t20-,22-/m0/s1
InChIKeyVPRGUMSCKKEJOK-UNMCSNQZSA-O
MW361.55 g/mol
LogP2.11
Rot. Bonds8

About dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium

dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium (PubChem CID 7094232) has the molecular formula C22H37N2O2+ and a molecular weight of 361.55 g/mol. Its IUPAC name is dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium
PubChem CID7094232
Molecular FormulaC22H37N2O2+
Molecular Weight361.55 g/mol
Exact Mass361.28
IUPAC Namedimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium
SMILESCc1ccc([C@@]2(CC(=O)NCCC[NH+](C)C)CCO[C@H](C(C)C)C2)cc1
InChIInChI=1S/C22H36N2O2/c1-17(2)20-15-22(11-14-26-20,19-9-7-18(3)8-10-19)16-21(25)23-12-6-13-24(4)5/h7-10,17,20H,6,11-16H2,1-5H3,(H,23,25)/p+1/t20-,22-/m0/s1
InChIKeyVPRGUMSCKKEJOK-UNMCSNQZSA-O
XLogP2.11
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium?
The IUPAC name of dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium (CID 7094232) is dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium is Cc1ccc([C@@]2(CC(=O)NCCC[NH+](C)C)CCO[C@H](C(C)C)C2)cc1.
What is the InChIKey of dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium?
The InChIKey is VPRGUMSCKKEJOK-UNMCSNQZSA-O. The full InChI is InChI=1S/C22H36N2O2/c1-17(2)20-15-22(11-14-26-20,19-9-7-18(3)8-10-19)16-21(25)23-12-6-13-24(4)5/h7-10,17,20H,6,11-16H2,1-5H3,(H,23,25)/p+1/t20-,22-/m0/s1.
What are the key properties of dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium?
dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium has a molecular weight of 361.55 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium is sourced from PubChem (CID 7094232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).