N'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride

C14H28Cl3N3 — CID 14585918

IUPACN'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride
SMILESC=C=CCNCCCNCCCNCC=C=C.Cl.Cl.Cl
InChIInChI=1S/C14H25N3.3ClH/c1-3-5-9-15-11-7-13-17-14-8-12-16-10-6-4-2;;;/h5-6,15-17H,1-2,7-14H2;3*1H
InChIKeyQDYLAFCMQSAUFU-UHFFFAOYSA-N
MW344.76 g/mol
LogP2.48
Rot. Bonds12

About N'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride

N'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride (PubChem CID 14585918) has the molecular formula C14H28Cl3N3 and a molecular weight of 344.76 g/mol. Its IUPAC name is N'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride.

Molecular Properties

Compound NameN'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride
PubChem CID14585918
Molecular FormulaC14H28Cl3N3
Molecular Weight344.76 g/mol
Exact Mass343.13
IUPAC NameN'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride
SMILESC=C=CCNCCCNCCCNCC=C=C.Cl.Cl.Cl
InChIInChI=1S/C14H25N3.3ClH/c1-3-5-9-15-11-7-13-17-14-8-12-16-10-6-4-2;;;/h5-6,15-17H,1-2,7-14H2;3*1H
InChIKeyQDYLAFCMQSAUFU-UHFFFAOYSA-N
XLogP2.48
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride?
The IUPAC name of N'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride (CID 14585918) is N'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride.
What is the SMILES notation for N'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride?
The canonical SMILES for N'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride is C=C=CCNCCCNCCCNCC=C=C.Cl.Cl.Cl.
What is the InChIKey of N'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride?
The InChIKey is QDYLAFCMQSAUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3.3ClH/c1-3-5-9-15-11-7-13-17-14-8-12-16-10-6-4-2;;;/h5-6,15-17H,1-2,7-14H2;3*1H.
What are the key properties of N'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride?
N'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride has a molecular weight of 344.76 g/mol, XLogP of 2.48, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-buta-2,3-dienyl-N-[3-(buta-2,3-dienylamino)propyl]propane-1,3-diamine;trihydrochloride is sourced from PubChem (CID 14585918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).