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

C31H43BrClNO — CID 54603425

IUPAC1-(9-bromophenanthren-3-yl)-2-(diheptylamino)propan-1-one;hydrochloride
SMILESCCCCCCCN(CCCCCCC)C(C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C31H42BrNO.ClH/c1-4-6-8-10-14-20-33(21-15-11-9-7-5-2)24(3)31(34)26-19-18-25-23-30(32)28-17-13-12-16-27(28)29(25)22-26;/h12-13,16-19,22-24H,4-11,14-15,20-21H2,1-3H3;1H
InChIKeyMPUANIJHJLEGKR-UHFFFAOYSA-N
MW561.05 g/mol
LogP9.99
Rot. Bonds15

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

1-(9-bromophenanthren-3-yl)-2-(diheptylamino)propan-1-one;hydrochloride (PubChem CID 54603425) has the molecular formula C31H43BrClNO and a molecular weight of 561.05 g/mol. Its IUPAC name is 1-(9-bromophenanthren-3-yl)-2-(diheptylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(9-bromophenanthren-3-yl)-2-(diheptylamino)propan-1-one;hydrochloride
PubChem CID54603425
Molecular FormulaC31H43BrClNO
Molecular Weight561.05 g/mol
Exact Mass559.22
IUPAC Name1-(9-bromophenanthren-3-yl)-2-(diheptylamino)propan-1-one;hydrochloride
SMILESCCCCCCCN(CCCCCCC)C(C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C31H42BrNO.ClH/c1-4-6-8-10-14-20-33(21-15-11-9-7-5-2)24(3)31(34)26-19-18-25-23-30(32)28-17-13-12-16-27(28)29(25)22-26;/h12-13,16-19,22-24H,4-11,14-15,20-21H2,1-3H3;1H
InChIKeyMPUANIJHJLEGKR-UHFFFAOYSA-N
XLogP9.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.05
LogP ≤ 59.99
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-(diheptylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-(9-bromophenanthren-3-yl)-2-(diheptylamino)propan-1-one;hydrochloride (CID 54603425) is 1-(9-bromophenanthren-3-yl)-2-(diheptylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(9-bromophenanthren-3-yl)-2-(diheptylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(9-bromophenanthren-3-yl)-2-(diheptylamino)propan-1-one;hydrochloride is CCCCCCCN(CCCCCCC)C(C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl.
What is the InChIKey of 1-(9-bromophenanthren-3-yl)-2-(diheptylamino)propan-1-one;hydrochloride?
The InChIKey is MPUANIJHJLEGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42BrNO.ClH/c1-4-6-8-10-14-20-33(21-15-11-9-7-5-2)24(3)31(34)26-19-18-25-23-30(32)28-17-13-12-16-27(28)29(25)22-26;/h12-13,16-19,22-24H,4-11,14-15,20-21H2,1-3H3;1H.
What are the key properties of 1-(9-bromophenanthren-3-yl)-2-(diheptylamino)propan-1-one;hydrochloride?
1-(9-bromophenanthren-3-yl)-2-(diheptylamino)propan-1-one;hydrochloride has a molecular weight of 561.05 g/mol, XLogP of 9.99, 15 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-(diheptylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 54603425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).