[(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium

C9H18N3+ — CID 163869044

IUPAC[(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium
SMILESC#[N+]/C(CCCCN)=C(\C)CN
InChIInChI=1S/C9H18N3/c1-8(7-11)9(12-2)5-3-4-6-10/h2H,3-7,10-11H2,1H3/q+1/b9-8+
InChIKeySFORQMYHPURJQT-CMDGGOBGSA-N
MW168.26 g/mol
LogP1.31
Rot. Bonds5

About [(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium

[(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium (PubChem CID 163869044) has the molecular formula C9H18N3+ and a molecular weight of 168.26 g/mol. Its IUPAC name is [(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium.

Molecular Properties

Compound Name[(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium
PubChem CID163869044
Molecular FormulaC9H18N3+
Molecular Weight168.26 g/mol
Exact Mass168.15
IUPAC Name[(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium
SMILESC#[N+]/C(CCCCN)=C(\C)CN
InChIInChI=1S/C9H18N3/c1-8(7-11)9(12-2)5-3-4-6-10/h2H,3-7,10-11H2,1H3/q+1/b9-8+
InChIKeySFORQMYHPURJQT-CMDGGOBGSA-N
XLogP1.31
TPSA56.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium?
The IUPAC name of [(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium (CID 163869044) is [(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium.
What is the SMILES notation for [(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium?
The canonical SMILES for [(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium is C#[N+]/C(CCCCN)=C(\C)CN.
What is the InChIKey of [(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium?
The InChIKey is SFORQMYHPURJQT-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H18N3/c1-8(7-11)9(12-2)5-3-4-6-10/h2H,3-7,10-11H2,1H3/q+1/b9-8+.
What are the key properties of [(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium?
[(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium has a molecular weight of 168.26 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,7-diamino-2-methylhept-2-en-3-yl]-methylidyneazanium is sourced from PubChem (CID 163869044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).