1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride

C33H47BrClNO — CID 53422203

IUPAC1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride
SMILESCCCCCCCCN(CCCCCCCC)CCC(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C33H46BrNO.ClH/c1-3-5-7-9-11-15-22-35(23-16-12-10-8-6-4-2)24-21-33(36)28-20-19-27-26-32(34)30-18-14-13-17-29(30)31(27)25-28;/h13-14,17-20,25-26H,3-12,15-16,21-24H2,1-2H3;1H
InChIKeyJKOKLPODTSKDSK-UHFFFAOYSA-N
MW589.10 g/mol
LogP10.77
Rot. Bonds18

About 1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride

1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride (PubChem CID 53422203) has the molecular formula C33H47BrClNO and a molecular weight of 589.10 g/mol. Its IUPAC name is 1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride
PubChem CID53422203
Molecular FormulaC33H47BrClNO
Molecular Weight589.10 g/mol
Exact Mass587.25
IUPAC Name1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride
SMILESCCCCCCCCN(CCCCCCCC)CCC(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C33H46BrNO.ClH/c1-3-5-7-9-11-15-22-35(23-16-12-10-8-6-4-2)24-21-33(36)28-20-19-27-26-32(34)30-18-14-13-17-29(30)31(27)25-28;/h13-14,17-20,25-26H,3-12,15-16,21-24H2,1-2H3;1H
InChIKeyJKOKLPODTSKDSK-UHFFFAOYSA-N
XLogP10.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.10
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(9-bromophenanthren-3-yl)-3-(dimethylamino)propan-1-one;hydrochloride
CID 54609166
1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride
CID 53422197
3-(dibutylamino)-1-phenylpropan-1-one
CID 62614247
(1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol
CID 98563435
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
(NZ)-N-[1-(9-bromophenanthren-3-yl)propylidene]hydroxylamine
CID 5385166
1-(3-bromo-4-methylphenyl)undecan-1-one
CID 114968881
1-[6-(dimethylamino)naphthalen-2-yl]heptan-1-one
CID 172711928
1-(3-bromophenyl)dodecan-1-one
CID 146009457
1-(4-amino-3-bromophenyl)decan-1-one
CID 65426067
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
3-(dibutylamino)-1-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 3066651

Frequently Asked Questions

What is the IUPAC name of 1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride (CID 53422203) is 1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride is CCCCCCCCN(CCCCCCCC)CCC(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl.
What is the InChIKey of 1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride?
The InChIKey is JKOKLPODTSKDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46BrNO.ClH/c1-3-5-7-9-11-15-22-35(23-16-12-10-8-6-4-2)24-21-33(36)28-20-19-27-26-32(34)30-18-14-13-17-29(30)31(27)25-28;/h13-14,17-20,25-26H,3-12,15-16,21-24H2,1-2H3;1H.
What are the key properties of 1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride?
1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride has a molecular weight of 589.10 g/mol, XLogP of 10.77, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 53422203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).