[(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate

C32H44BrNO2 — CID 98524912

IUPAC[(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate
SMILESCCCCCCCN(CCCCCCC)C[C@@H](OC(C)=O)c1cc2ccccc2c2cc(Br)ccc12
InChIInChI=1S/C32H44BrNO2/c1-4-6-8-10-14-20-34(21-15-11-9-7-5-2)24-32(36-25(3)35)31-22-26-16-12-13-17-28(26)30-23-27(33)18-19-29(30)31/h12-13,16-19,22-23,32H,4-11,14-15,20-21,24H2,1-3H3/t32-/m1/s1
InChIKeyXDYMXTQMKVYQCF-JGCGQSQUSA-N
MW554.61 g/mol
LogP9.60
Rot. Bonds16

About [(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate

[(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate (PubChem CID 98524912) has the molecular formula C32H44BrNO2 and a molecular weight of 554.61 g/mol. Its IUPAC name is [(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate
PubChem CID98524912
Molecular FormulaC32H44BrNO2
Molecular Weight554.61 g/mol
Exact Mass553.26
IUPAC Name[(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate
SMILESCCCCCCCN(CCCCCCC)C[C@@H](OC(C)=O)c1cc2ccccc2c2cc(Br)ccc12
InChIInChI=1S/C32H44BrNO2/c1-4-6-8-10-14-20-34(21-15-11-9-7-5-2)24-32(36-25(3)35)31-22-26-16-12-13-17-28(26)30-23-27(33)18-19-29(30)31/h12-13,16-19,22-23,32H,4-11,14-15,20-21,24H2,1-3H3/t32-/m1/s1
InChIKeyXDYMXTQMKVYQCF-JGCGQSQUSA-N
XLogP9.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol
CID 90668926
2-[1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethoxy]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 614599
1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate
CID 10648338
[(1S)-1-phenylpentyl] acetate
CID 12651064
1-(9-bromophenanthren-3-yl)-3-(dioctylamino)propan-1-one;hydrochloride
CID 53422203
1-(6-bromophenanthren-9-yl)-2-(1-butylpiperidin-2-yl)ethanol
CID 90668949
heptane;phenanthrene
CID 157482146
1-(7-bromonaphthalen-1-yl)hexan-1-ol
CID 102243585
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol
CID 90668904
1-(5-bromophenanthren-4-yl)-2-(dihexylamino)ethanol
CID 90669562
[(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate
CID 57413207
N,N-dibutylbutan-1-amine;2,3-dihydroxynaphthalene-1-sulfonic acid
CID 173398297

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate?
The IUPAC name of [(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate (CID 98524912) is [(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate.
What is the SMILES notation for [(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate?
The canonical SMILES for [(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate is CCCCCCCN(CCCCCCC)C[C@@H](OC(C)=O)c1cc2ccccc2c2cc(Br)ccc12.
What is the InChIKey of [(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate?
The InChIKey is XDYMXTQMKVYQCF-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H44BrNO2/c1-4-6-8-10-14-20-34(21-15-11-9-7-5-2)24-32(36-25(3)35)31-22-26-16-12-13-17-28(26)30-23-27(33)18-19-29(30)31/h12-13,16-19,22-23,32H,4-11,14-15,20-21,24H2,1-3H3/t32-/m1/s1.
What are the key properties of [(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate?
[(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate has a molecular weight of 554.61 g/mol, XLogP of 9.60, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate is sourced from PubChem (CID 98524912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).