heptane-3,4,5-triamine;bis(prop-2-enamide)

C13H29N5O2 — CID 87098922

IUPACheptane-3,4,5-triamine;bis(prop-2-enamide)
SMILESC=CC(N)=O.C=CC(N)=O.CCC(N)C(N)C(N)CC
InChIInChI=1S/C7H19N3.2C3H5NO/c1-3-5(8)7(10)6(9)4-2;2*1-2-3(4)5/h5-7H,3-4,8-10H2,1-2H3;2*2H,1H2,(H2,4,5)
InChIKeyKUCYGMGMBUEODY-UHFFFAOYSA-N
MW287.41 g/mol
LogP-0.90
Rot. Bonds6

About heptane-3,4,5-triamine;bis(prop-2-enamide)

heptane-3,4,5-triamine;bis(prop-2-enamide) (PubChem CID 87098922) has the molecular formula C13H29N5O2 and a molecular weight of 287.41 g/mol. Its IUPAC name is heptane-3,4,5-triamine;bis(prop-2-enamide).

Molecular Properties

Compound Nameheptane-3,4,5-triamine;bis(prop-2-enamide)
PubChem CID87098922
Molecular FormulaC13H29N5O2
Molecular Weight287.41 g/mol
Exact Mass287.23
IUPAC Nameheptane-3,4,5-triamine;bis(prop-2-enamide)
SMILESC=CC(N)=O.C=CC(N)=O.CCC(N)C(N)C(N)CC
InChIInChI=1S/C7H19N3.2C3H5NO/c1-3-5(8)7(10)6(9)4-2;2*1-2-3(4)5/h5-7H,3-4,8-10H2,1-2H3;2*2H,1H2,(H2,4,5)
InChIKeyKUCYGMGMBUEODY-UHFFFAOYSA-N
XLogP-0.90
TPSA164.24 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptane-3,4,5-triamine;bis(prop-2-enamide)?
The IUPAC name of heptane-3,4,5-triamine;bis(prop-2-enamide) (CID 87098922) is heptane-3,4,5-triamine;bis(prop-2-enamide).
What is the SMILES notation for heptane-3,4,5-triamine;bis(prop-2-enamide)?
The canonical SMILES for heptane-3,4,5-triamine;bis(prop-2-enamide) is C=CC(N)=O.C=CC(N)=O.CCC(N)C(N)C(N)CC.
What is the InChIKey of heptane-3,4,5-triamine;bis(prop-2-enamide)?
The InChIKey is KUCYGMGMBUEODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19N3.2C3H5NO/c1-3-5(8)7(10)6(9)4-2;2*1-2-3(4)5/h5-7H,3-4,8-10H2,1-2H3;2*2H,1H2,(H2,4,5).
What are the key properties of heptane-3,4,5-triamine;bis(prop-2-enamide)?
heptane-3,4,5-triamine;bis(prop-2-enamide) has a molecular weight of 287.41 g/mol, XLogP of -0.90, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-3,4,5-triamine;bis(prop-2-enamide) is sourced from PubChem (CID 87098922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).