4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride

C28H42Cl2N2O2 — CID 21412235

IUPAC4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride
SMILESCCN(CC)CCCC(=O)c1ccc2c(C(=O)CCCN(CC)CC)ccc3c2c1CC3.Cl.Cl
InChIInChI=1S/C28H40N2O2.2ClH/c1-5-29(6-2)19-9-11-26(31)22-15-13-21-14-16-24-23(17-18-25(22)28(21)24)27(32)12-10-20-30(7-3)8-4;;/h13,15,17-18H,5-12,14,16,19-20H2,1-4H3;2*1H
InChIKeySHHWORBVEHXZHY-UHFFFAOYSA-N
MW509.56 g/mol
LogP6.39
Rot. Bonds14

About 4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride

4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride (PubChem CID 21412235) has the molecular formula C28H42Cl2N2O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is 4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride
PubChem CID21412235
Molecular FormulaC28H42Cl2N2O2
Molecular Weight509.56 g/mol
Exact Mass508.26
IUPAC Name4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride
SMILESCCN(CC)CCCC(=O)c1ccc2c(C(=O)CCCN(CC)CC)ccc3c2c1CC3.Cl.Cl
InChIInChI=1S/C28H40N2O2.2ClH/c1-5-29(6-2)19-9-11-26(31)22-15-13-21-14-16-24-23(17-18-25(22)28(21)24)27(32)12-10-20-30(7-3)8-4;;/h13,15,17-18H,5-12,14,16,19-20H2,1-4H3;2*1H
InChIKeySHHWORBVEHXZHY-UHFFFAOYSA-N
XLogP6.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride (CID 21412235) is 4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride is CCN(CC)CCCC(=O)c1ccc2c(C(=O)CCCN(CC)CC)ccc3c2c1CC3.Cl.Cl.
What is the InChIKey of 4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride?
The InChIKey is SHHWORBVEHXZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2.2ClH/c1-5-29(6-2)19-9-11-26(31)22-15-13-21-14-16-24-23(17-18-25(22)28(21)24)27(32)12-10-20-30(7-3)8-4;;/h13,15,17-18H,5-12,14,16,19-20H2,1-4H3;2*1H.
What are the key properties of 4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride?
4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride has a molecular weight of 509.56 g/mol, XLogP of 6.39, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-1-[6-[4-(diethylamino)butanoyl]-1,2-dihydroacenaphthylen-3-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 21412235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).