1-(9-bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one;hydrochloride

C29H39BrClNO — CID 53422195

IUPAC1-(9-bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one;hydrochloride
SMILESCCCCCCN(CCCCCC)C(C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C29H38BrNO.ClH/c1-4-6-8-12-18-31(19-13-9-7-5-2)22(3)29(32)24-17-16-23-21-28(30)26-15-11-10-14-25(26)27(23)20-24;/h10-11,14-17,20-22H,4-9,12-13,18-19H2,1-3H3;1H
InChIKeyYXPPHGBAZZDIOY-UHFFFAOYSA-N
MW532.99 g/mol
LogP9.21
Rot. Bonds13

About 1-(9-bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one;hydrochloride

1-(9-bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one;hydrochloride (PubChem CID 53422195) has the molecular formula C29H39BrClNO and a molecular weight of 532.99 g/mol. Its IUPAC name is 1-(9-bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(9-bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one;hydrochloride
PubChem CID53422195
Molecular FormulaC29H39BrClNO
Molecular Weight532.99 g/mol
Exact Mass531.19
IUPAC Name1-(9-bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one;hydrochloride
SMILESCCCCCCN(CCCCCC)C(C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C29H38BrNO.ClH/c1-4-6-8-12-18-31(19-13-9-7-5-2)22(3)29(32)24-17-16-23-21-28(30)26-15-11-10-14-25(26)27(23)20-24;/h10-11,14-17,20-22H,4-9,12-13,18-19H2,1-3H3;1H
InChIKeyYXPPHGBAZZDIOY-UHFFFAOYSA-N
XLogP9.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.99
LogP ≤ 59.21
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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Frequently Asked Questions

What is the IUPAC name of 1-(9-bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-(9-bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one;hydrochloride (CID 53422195) is 1-(9-bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(9-bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(9-bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one;hydrochloride is CCCCCCN(CCCCCC)C(C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl.
What is the InChIKey of 1-(9-bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one;hydrochloride?
The InChIKey is YXPPHGBAZZDIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BrNO.ClH/c1-4-6-8-12-18-31(19-13-9-7-5-2)22(3)29(32)24-17-16-23-21-28(30)26-15-11-10-14-25(26)27(23)20-24;/h10-11,14-17,20-22H,4-9,12-13,18-19H2,1-3H3;1H.
What are the key properties of 1-(9-bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one;hydrochloride?
1-(9-bromophenanthren-3-yl)-2-(dihexylamino)propan-1-one;hydrochloride has a molecular weight of 532.99 g/mol, XLogP of 9.21, 13 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)-2-(dihexylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 53422195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).