4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine

C26H50N4 — CID 88965156

IUPAC4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine
SMILESC=CCC(CC=C)(NCCCCNCCCN)C(CC=C)(CC=C)C(C)(C)N(C)C
InChIInChI=1S/C26H50N4/c1-9-16-25(17-10-2,24(5,6)30(7)8)26(18-11-3,19-12-4)29-23-14-13-21-28-22-15-20-27/h9-12,28-29H,1-4,13-23,27H2,5-8H3
InChIKeyDSZUQUOVHYAISM-UHFFFAOYSA-N
MW418.71 g/mol
LogP4.66
Rot. Bonds20

About 4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine

4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine (PubChem CID 88965156) has the molecular formula C26H50N4 and a molecular weight of 418.71 g/mol. Its IUPAC name is 4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine
PubChem CID88965156
Molecular FormulaC26H50N4
Molecular Weight418.71 g/mol
Exact Mass418.40
IUPAC Name4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine
SMILESC=CCC(CC=C)(NCCCCNCCCN)C(CC=C)(CC=C)C(C)(C)N(C)C
InChIInChI=1S/C26H50N4/c1-9-16-25(17-10-2,24(5,6)30(7)8)26(18-11-3,19-12-4)29-23-14-13-21-28-22-15-20-27/h9-12,28-29H,1-4,13-23,27H2,5-8H3
InChIKeyDSZUQUOVHYAISM-UHFFFAOYSA-N
XLogP4.66
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.71
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine?
The IUPAC name of 4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine (CID 88965156) is 4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine.
What is the SMILES notation for 4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine?
The canonical SMILES for 4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine is C=CCC(CC=C)(NCCCCNCCCN)C(CC=C)(CC=C)C(C)(C)N(C)C.
What is the InChIKey of 4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine?
The InChIKey is DSZUQUOVHYAISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4/c1-9-16-25(17-10-2,24(5,6)30(7)8)26(18-11-3,19-12-4)29-23-14-13-21-28-22-15-20-27/h9-12,28-29H,1-4,13-23,27H2,5-8H3.
What are the key properties of 4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine?
4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine has a molecular weight of 418.71 g/mol, XLogP of 4.66, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(3-aminopropylamino)butyl]-2-N,2-N,2-trimethyl-3,3,4-tris(prop-2-enyl)hept-6-ene-2,4-diamine is sourced from PubChem (CID 88965156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).