[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium

C25H35ClNO+ — CID 6578504

IUPAC[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
SMILESCc1ccc([C@@]2(CC[NH2+][C@@H](C)c3ccc(Cl)cc3)CCO[C@H](C(C)C)C2)cc1
InChIInChI=1S/C25H34ClNO/c1-18(2)24-17-25(14-16-28-24,22-9-5-19(3)6-10-22)13-15-27-20(4)21-7-11-23(26)12-8-21/h5-12,18,20,24,27H,13-17H2,1-4H3/p+1/t20-,24-,25-/m0/s1
InChIKeyVJRNJFGPKMJBSQ-OPXMRZJTSA-O
MW401.01 g/mol
LogP5.44
Rot. Bonds7

About [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium

[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium (PubChem CID 6578504) has the molecular formula C25H35ClNO+ and a molecular weight of 401.01 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
PubChem CID6578504
Molecular FormulaC25H35ClNO+
Molecular Weight401.01 g/mol
Exact Mass400.24
IUPAC Name[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
SMILESCc1ccc([C@@]2(CC[NH2+][C@@H](C)c3ccc(Cl)cc3)CCO[C@H](C(C)C)C2)cc1
InChIInChI=1S/C25H34ClNO/c1-18(2)24-17-25(14-16-28-24,22-9-5-19(3)6-10-22)13-15-27-20(4)21-7-11-23(26)12-8-21/h5-12,18,20,24,27H,13-17H2,1-4H3/p+1/t20-,24-,25-/m0/s1
InChIKeyVJRNJFGPKMJBSQ-OPXMRZJTSA-O
XLogP5.44
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.01
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
The IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium (CID 6578504) is [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium is Cc1ccc([C@@]2(CC[NH2+][C@@H](C)c3ccc(Cl)cc3)CCO[C@H](C(C)C)C2)cc1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
The InChIKey is VJRNJFGPKMJBSQ-OPXMRZJTSA-O. The full InChI is InChI=1S/C25H34ClNO/c1-18(2)24-17-25(14-16-28-24,22-9-5-19(3)6-10-22)13-15-27-20(4)21-7-11-23(26)12-8-21/h5-12,18,20,24,27H,13-17H2,1-4H3/p+1/t20-,24-,25-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium has a molecular weight of 401.01 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium is sourced from PubChem (CID 6578504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).