[7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium

C42H43Cl2NOP+ — CID 171423617

IUPAC[7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium
SMILESCN(C(=O)CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C42H43Cl2NOP/c1-45(41-29-27-36(37-23-14-15-24-38(37)41)32-26-28-39(43)40(44)31-32)42(46)25-13-2-3-16-30-47(33-17-7-4-8-18-33,34-19-9-5-10-20-34)35-21-11-6-12-22-35/h4-12,14-15,17-24,26,28,31,36,41H,2-3,13,16,25,27,29-30H2,1H3/q+1/t36-,41-/m0/s1
InChIKeyHUFOAYDNLMIFRS-ASVWIKLXSA-N
MW679.69 g/mol
LogP10.36
Rot. Bonds12

About [7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium

[7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium (PubChem CID 171423617) has the molecular formula C42H43Cl2NOP+ and a molecular weight of 679.69 g/mol. Its IUPAC name is [7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium.

Molecular Properties

Compound Name[7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium
PubChem CID171423617
Molecular FormulaC42H43Cl2NOP+
Molecular Weight679.69 g/mol
Exact Mass678.25
IUPAC Name[7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium
SMILESCN(C(=O)CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C42H43Cl2NOP/c1-45(41-29-27-36(37-23-14-15-24-38(37)41)32-26-28-39(43)40(44)31-32)42(46)25-13-2-3-16-30-47(33-17-7-4-8-18-33,34-19-9-5-10-20-34)35-21-11-6-12-22-35/h4-12,14-15,17-24,26,28,31,36,41H,2-3,13,16,25,27,29-30H2,1H3/q+1/t36-,41-/m0/s1
InChIKeyHUFOAYDNLMIFRS-ASVWIKLXSA-N
XLogP10.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.69
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium?
The IUPAC name of [7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium (CID 171423617) is [7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium.
What is the SMILES notation for [7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium?
The canonical SMILES for [7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium is CN(C(=O)CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of [7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium?
The InChIKey is HUFOAYDNLMIFRS-ASVWIKLXSA-N. The full InChI is InChI=1S/C42H43Cl2NOP/c1-45(41-29-27-36(37-23-14-15-24-38(37)41)32-26-28-39(43)40(44)31-32)42(46)25-13-2-3-16-30-47(33-17-7-4-8-18-33,34-19-9-5-10-20-34)35-21-11-6-12-22-35/h4-12,14-15,17-24,26,28,31,36,41H,2-3,13,16,25,27,29-30H2,1H3/q+1/t36-,41-/m0/s1.
What are the key properties of [7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium?
[7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium has a molecular weight of 679.69 g/mol, XLogP of 10.36, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7-oxoheptyl]-triphenylphosphanium is sourced from PubChem (CID 171423617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).