N-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine

C46H94N4 — CID 91068379

IUPACN-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)CCCNCCCCNCCCN
InChIInChI=1S/C46H94N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44-50(46-38-43-49-41-34-33-40-48-42-37-39-47)45-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,48-49H,3-16,21-47H2,1-2H3
InChIKeyIURCACGWRYPQQG-UHFFFAOYSA-N
MW703.29 g/mol
LogP13.06
Rot. Bonds44

About N-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine

N-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine (PubChem CID 91068379) has the molecular formula C46H94N4 and a molecular weight of 703.29 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine
PubChem CID91068379
Molecular FormulaC46H94N4
Molecular Weight703.29 g/mol
Exact Mass702.75
IUPAC NameN-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)CCCNCCCCNCCCN
InChIInChI=1S/C46H94N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44-50(46-38-43-49-41-34-33-40-48-42-37-39-47)45-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,48-49H,3-16,21-47H2,1-2H3
InChIKeyIURCACGWRYPQQG-UHFFFAOYSA-N
XLogP13.06
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.29
LogP ≤ 513.06
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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Related Compounds

N-Oleyl-1,3-propanediamine
CID 6435904
3-((9Z)-9-Octadecenylamino)propanenitrile
CID 6438051
Motuporamine C
CID 9818652
(Z)-N1-(Octadec-9-en-1-yl)propane-1,3-diamine xhydrochloride
CID 88836539
N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine
CID 24997081
N'-[3-[(7Z,10Z)-1-azacyclopentadeca-7,10-dien-1-yl]propyl]propane-1,3-diamine
CID 10980190
Dioleylamine
CID 11214516
Clathculin A
CID 10519632
Clathculin B
CID 10734505
N'-[3-[(10Z)-1-azacyclotetradec-10-en-1-yl]propyl]propane-1,3-diamine
CID 10902959
N~1~-[3-(1-Azacyclopentadec-6-en-1-yl)propyl]propane-1,3-diamine
CID 69807557
N'-[3-(1-azacyclotetradec-10-en-1-yl)propyl]propane-1,3-diamine
CID 85309053

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine?
The IUPAC name of N-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine (CID 91068379) is N-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine.
What is the SMILES notation for N-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine?
The canonical SMILES for N-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine is CCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)CCCNCCCCNCCCN.
What is the InChIKey of N-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine?
The InChIKey is IURCACGWRYPQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H94N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44-50(46-38-43-49-41-34-33-40-48-42-37-39-47)45-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,48-49H,3-16,21-47H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine?
N-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine has a molecular weight of 703.29 g/mol, XLogP of 13.06, 44 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine is sourced from PubChem (CID 91068379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).