N'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine

C22H48N2O2 — CID 150347426

IUPACN'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine
SMILESCCCCCCCCC(CCCNCCCCCCN)C(C)(OC)OC
InChIInChI=1S/C22H48N2O2/c1-5-6-7-8-9-12-16-21(22(2,25-3)26-4)17-15-20-24-19-14-11-10-13-18-23/h21,24H,5-20,23H2,1-4H3
InChIKeyGSZXGOUNYHAETO-UHFFFAOYSA-N
MW372.64 g/mol
LogP5.25
Rot. Bonds20

About N'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine

N'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine (PubChem CID 150347426) has the molecular formula C22H48N2O2 and a molecular weight of 372.64 g/mol. Its IUPAC name is N'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine
PubChem CID150347426
Molecular FormulaC22H48N2O2
Molecular Weight372.64 g/mol
Exact Mass372.37
IUPAC NameN'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine
SMILESCCCCCCCCC(CCCNCCCCCCN)C(C)(OC)OC
InChIInChI=1S/C22H48N2O2/c1-5-6-7-8-9-12-16-21(22(2,25-3)26-4)17-15-20-24-19-14-11-10-13-18-23/h21,24H,5-20,23H2,1-4H3
InChIKeyGSZXGOUNYHAETO-UHFFFAOYSA-N
XLogP5.25
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine?
The IUPAC name of N'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine (CID 150347426) is N'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine.
What is the SMILES notation for N'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine?
The canonical SMILES for N'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine is CCCCCCCCC(CCCNCCCCCCN)C(C)(OC)OC.
What is the InChIKey of N'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine?
The InChIKey is GSZXGOUNYHAETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2O2/c1-5-6-7-8-9-12-16-21(22(2,25-3)26-4)17-15-20-24-19-14-11-10-13-18-23/h21,24H,5-20,23H2,1-4H3.
What are the key properties of N'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine?
N'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine has a molecular weight of 372.64 g/mol, XLogP of 5.25, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine is sourced from PubChem (CID 150347426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).