(6S,7S)-dodeca-1,11-diyne-6,7-diamine

C12H20N2 — CID 166838571

IUPAC(6S,7S)-dodeca-1,11-diyne-6,7-diamine
SMILESC#CCCC[C@H](N)[C@@H](N)CCCC#C
InChIInChI=1S/C12H20N2/c1-3-5-7-9-11(13)12(14)10-8-6-4-2/h1-2,11-12H,5-10,13-14H2/t11-,12-/m0/s1
InChIKeyHNGWPDBWIYRNIO-RYUDHWBXSA-N
MW192.31 g/mol
LogP1.25
Rot. Bonds7

About (6S,7S)-dodeca-1,11-diyne-6,7-diamine

(6S,7S)-dodeca-1,11-diyne-6,7-diamine (PubChem CID 166838571) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is (6S,7S)-dodeca-1,11-diyne-6,7-diamine.

Molecular Properties

Compound Name(6S,7S)-dodeca-1,11-diyne-6,7-diamine
PubChem CID166838571
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name(6S,7S)-dodeca-1,11-diyne-6,7-diamine
SMILESC#CCCC[C@H](N)[C@@H](N)CCCC#C
InChIInChI=1S/C12H20N2/c1-3-5-7-9-11(13)12(14)10-8-6-4-2/h1-2,11-12H,5-10,13-14H2/t11-,12-/m0/s1
InChIKeyHNGWPDBWIYRNIO-RYUDHWBXSA-N
XLogP1.25
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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trideca-1,12-diyne
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2-methyloct-7-yn-3-ylhydrazine
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1-cycloheptylhept-6-yn-2-amine
CID 105034110
6,10,14-trimethylpentadec-1-yne
CID 72780458
2-ethylhept-6-ynenitrile
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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-dodeca-1,11-diyne-6,7-diamine?
The IUPAC name of (6S,7S)-dodeca-1,11-diyne-6,7-diamine (CID 166838571) is (6S,7S)-dodeca-1,11-diyne-6,7-diamine.
What is the SMILES notation for (6S,7S)-dodeca-1,11-diyne-6,7-diamine?
The canonical SMILES for (6S,7S)-dodeca-1,11-diyne-6,7-diamine is C#CCCC[C@H](N)[C@@H](N)CCCC#C.
What is the InChIKey of (6S,7S)-dodeca-1,11-diyne-6,7-diamine?
The InChIKey is HNGWPDBWIYRNIO-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H20N2/c1-3-5-7-9-11(13)12(14)10-8-6-4-2/h1-2,11-12H,5-10,13-14H2/t11-,12-/m0/s1.
What are the key properties of (6S,7S)-dodeca-1,11-diyne-6,7-diamine?
(6S,7S)-dodeca-1,11-diyne-6,7-diamine has a molecular weight of 192.31 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-dodeca-1,11-diyne-6,7-diamine is sourced from PubChem (CID 166838571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).