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

C24H43N2O+ — CID 7069776

IUPAC[4-(dimethylamino)phenyl]methyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
SMILESCC(C)CC[C@@]1(CC[NH2+]Cc2ccc(N(C)C)cc2)CCO[C@H](C(C)C)C1
InChIInChI=1S/C24H42N2O/c1-19(2)11-12-24(14-16-27-23(17-24)20(3)4)13-15-25-18-21-7-9-22(10-8-21)26(5)6/h7-10,19-20,23,25H,11-18H2,1-6H3/p+1/t23-,24+/m0/s1
InChIKeyNWJCQRQGIZSGST-BJKOFHAPSA-O
MW375.62 g/mol
LogP4.46
Rot. Bonds10

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

[4-(dimethylamino)phenyl]methyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium (PubChem CID 7069776) has the molecular formula C24H43N2O+ and a molecular weight of 375.62 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]methyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]methyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
PubChem CID7069776
Molecular FormulaC24H43N2O+
Molecular Weight375.62 g/mol
Exact Mass375.34
IUPAC Name[4-(dimethylamino)phenyl]methyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
SMILESCC(C)CC[C@@]1(CC[NH2+]Cc2ccc(N(C)C)cc2)CCO[C@H](C(C)C)C1
InChIInChI=1S/C24H42N2O/c1-19(2)11-12-24(14-16-27-23(17-24)20(3)4)13-15-25-18-21-7-9-22(10-8-21)26(5)6/h7-10,19-20,23,25H,11-18H2,1-6H3/p+1/t23-,24+/m0/s1
InChIKeyNWJCQRQGIZSGST-BJKOFHAPSA-O
XLogP4.46
TPSA29.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.62
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]methyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
The IUPAC name of [4-(dimethylamino)phenyl]methyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium (CID 7069776) is [4-(dimethylamino)phenyl]methyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium.
What is the SMILES notation for [4-(dimethylamino)phenyl]methyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
The canonical SMILES for [4-(dimethylamino)phenyl]methyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium is CC(C)CC[C@@]1(CC[NH2+]Cc2ccc(N(C)C)cc2)CCO[C@H](C(C)C)C1.
What is the InChIKey of [4-(dimethylamino)phenyl]methyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
The InChIKey is NWJCQRQGIZSGST-BJKOFHAPSA-O. The full InChI is InChI=1S/C24H42N2O/c1-19(2)11-12-24(14-16-27-23(17-24)20(3)4)13-15-25-18-21-7-9-22(10-8-21)26(5)6/h7-10,19-20,23,25H,11-18H2,1-6H3/p+1/t23-,24+/m0/s1.
What are the key properties of [4-(dimethylamino)phenyl]methyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
[4-(dimethylamino)phenyl]methyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium has a molecular weight of 375.62 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]methyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium is sourced from PubChem (CID 7069776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).