N'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine

C28H53N3 — CID 70378673

IUPACN'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine
SMILESC1=C(NCCCNCCCNC2=CCCCCCCCCC2)CCCCCCCCC1
InChIInChI=1S/C28H53N3/c1-2-6-10-14-20-27(19-13-9-5-1)30-25-17-23-29-24-18-26-31-28-21-15-11-7-3-4-8-12-16-22-28/h19,21,29-31H,1-18,20,22-26H2
InChIKeyZWGXHLZAIBYNHG-UHFFFAOYSA-N
MW431.75 g/mol
LogP7.35
Rot. Bonds10

About N'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine

N'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine (PubChem CID 70378673) has the molecular formula C28H53N3 and a molecular weight of 431.75 g/mol. Its IUPAC name is N'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine
PubChem CID70378673
Molecular FormulaC28H53N3
Molecular Weight431.75 g/mol
Exact Mass431.42
IUPAC NameN'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine
SMILESC1=C(NCCCNCCCNC2=CCCCCCCCCC2)CCCCCCCCC1
InChIInChI=1S/C28H53N3/c1-2-6-10-14-20-27(19-13-9-5-1)30-25-17-23-29-24-18-26-31-28-21-15-11-7-3-4-8-12-16-22-28/h19,21,29-31H,1-18,20,22-26H2
InChIKeyZWGXHLZAIBYNHG-UHFFFAOYSA-N
XLogP7.35
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.75
LogP ≤ 57.35
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'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine?
The IUPAC name of N'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine (CID 70378673) is N'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine.
What is the SMILES notation for N'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine?
The canonical SMILES for N'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine is C1=C(NCCCNCCCNC2=CCCCCCCCCC2)CCCCCCCCC1.
What is the InChIKey of N'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine?
The InChIKey is ZWGXHLZAIBYNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N3/c1-2-6-10-14-20-27(19-13-9-5-1)30-25-17-23-29-24-18-26-31-28-21-15-11-7-3-4-8-12-16-22-28/h19,21,29-31H,1-18,20,22-26H2.
What are the key properties of N'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine?
N'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine has a molecular weight of 431.75 g/mol, XLogP of 7.35, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cycloundecen-1-yl)-N-[3-(cycloundecen-1-ylamino)propyl]propane-1,3-diamine is sourced from PubChem (CID 70378673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).