10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal

C27H53N3O3 — CID 57016471

IUPAC10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal
SMILESCCCN(CCC)C(CC)C(C=O)C(=O)CC(CCC(=O)CC(CC)N(CC)CC)N(C)C
InChIInChI=1S/C27H53N3O3/c1-9-17-30(18-10-2)26(12-4)25(21-31)27(33)20-23(28(7)8)15-16-24(32)19-22(11-3)29(13-5)14-6/h21-23,25-26H,9-20H2,1-8H3
InChIKeyXKEHVIAXRMDLLZ-UHFFFAOYSA-N
MW467.74 g/mol
LogP4.45
Rot. Bonds21

About 10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal

10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal (PubChem CID 57016471) has the molecular formula C27H53N3O3 and a molecular weight of 467.74 g/mol. Its IUPAC name is 10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal.

Molecular Properties

Compound Name10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal
PubChem CID57016471
Molecular FormulaC27H53N3O3
Molecular Weight467.74 g/mol
Exact Mass467.41
IUPAC Name10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal
SMILESCCCN(CCC)C(CC)C(C=O)C(=O)CC(CCC(=O)CC(CC)N(CC)CC)N(C)C
InChIInChI=1S/C27H53N3O3/c1-9-17-30(18-10-2)26(12-4)25(21-31)27(33)20-23(28(7)8)15-16-24(32)19-22(11-3)29(13-5)14-6/h21-23,25-26H,9-20H2,1-8H3
InChIKeyXKEHVIAXRMDLLZ-UHFFFAOYSA-N
XLogP4.45
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.74
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal?
The IUPAC name of 10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal (CID 57016471) is 10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal.
What is the SMILES notation for 10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal?
The canonical SMILES for 10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal is CCCN(CCC)C(CC)C(C=O)C(=O)CC(CCC(=O)CC(CC)N(CC)CC)N(C)C.
What is the InChIKey of 10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal?
The InChIKey is XKEHVIAXRMDLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N3O3/c1-9-17-30(18-10-2)26(12-4)25(21-31)27(33)20-23(28(7)8)15-16-24(32)19-22(11-3)29(13-5)14-6/h21-23,25-26H,9-20H2,1-8H3.
What are the key properties of 10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal?
10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal has a molecular weight of 467.74 g/mol, XLogP of 4.45, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(diethylamino)-5-(dimethylamino)-2-[1-(dipropylamino)propyl]-3,8-dioxododecanal is sourced from PubChem (CID 57016471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).