(3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium

C18H24Cl2NO+ — CID 7463523

IUPAC(3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium
SMILESCc1ccc(C(C)(C)C[C@H](C)[NH2+]Cc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C18H23Cl2NO/c1-12(10-18(3,4)17-8-5-13(2)22-17)21-11-14-6-7-15(19)16(20)9-14/h5-9,12,21H,10-11H2,1-4H3/p+1/t12-/m0/s1
InChIKeyMZRURWRYELJFDS-LBPRGKRZSA-O
MW341.30 g/mol
LogP4.71
Rot. Bonds6

About (3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium

(3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium (PubChem CID 7463523) has the molecular formula C18H24Cl2NO+ and a molecular weight of 341.30 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium
PubChem CID7463523
Molecular FormulaC18H24Cl2NO+
Molecular Weight341.30 g/mol
Exact Mass340.12
IUPAC Name(3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium
SMILESCc1ccc(C(C)(C)C[C@H](C)[NH2+]Cc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C18H23Cl2NO/c1-12(10-18(3,4)17-8-5-13(2)22-17)21-11-14-6-7-15(19)16(20)9-14/h5-9,12,21H,10-11H2,1-4H3/p+1/t12-/m0/s1
InChIKeyMZRURWRYELJFDS-LBPRGKRZSA-O
XLogP4.71
TPSA29.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium?
The IUPAC name of (3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium (CID 7463523) is (3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium.
What is the SMILES notation for (3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium?
The canonical SMILES for (3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium is Cc1ccc(C(C)(C)C[C@H](C)[NH2+]Cc2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of (3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium?
The InChIKey is MZRURWRYELJFDS-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H23Cl2NO/c1-12(10-18(3,4)17-8-5-13(2)22-17)21-11-14-6-7-15(19)16(20)9-14/h5-9,12,21H,10-11H2,1-4H3/p+1/t12-/m0/s1.
What are the key properties of (3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium?
(3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium has a molecular weight of 341.30 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl-[(2S)-4-methyl-4-(5-methylfuran-2-yl)pentan-2-yl]azanium is sourced from PubChem (CID 7463523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).