N'-[4-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine

C22H48N2O3 — CID 149160726

IUPACN'-[4-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine
SMILESCCCCCCCCC(CC(C)NCCCCCCN)C(OC)(OC)OC
InChIInChI=1S/C22H48N2O3/c1-6-7-8-9-10-13-16-21(22(25-3,26-4)27-5)19-20(2)24-18-15-12-11-14-17-23/h20-21,24H,6-19,23H2,1-5H3
InChIKeyVACJNOSZWITXPP-UHFFFAOYSA-N
MW388.64 g/mol
LogP4.83
Rot. Bonds20

About N'-[4-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine

N'-[4-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine (PubChem CID 149160726) has the molecular formula C22H48N2O3 and a molecular weight of 388.64 g/mol. Its IUPAC name is N'-[4-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[4-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine
PubChem CID149160726
Molecular FormulaC22H48N2O3
Molecular Weight388.64 g/mol
Exact Mass388.37
IUPAC NameN'-[4-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine
SMILESCCCCCCCCC(CC(C)NCCCCCCN)C(OC)(OC)OC
InChIInChI=1S/C22H48N2O3/c1-6-7-8-9-10-13-16-21(22(25-3,26-4)27-5)19-20(2)24-18-15-12-11-14-17-23/h20-21,24H,6-19,23H2,1-5H3
InChIKeyVACJNOSZWITXPP-UHFFFAOYSA-N
XLogP4.83
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.64
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine?
The IUPAC name of N'-[4-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine (CID 149160726) is N'-[4-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine.
What is the SMILES notation for N'-[4-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine?
The canonical SMILES for N'-[4-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine is CCCCCCCCC(CC(C)NCCCCCCN)C(OC)(OC)OC.
What is the InChIKey of N'-[4-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine?
The InChIKey is VACJNOSZWITXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2O3/c1-6-7-8-9-10-13-16-21(22(25-3,26-4)27-5)19-20(2)24-18-15-12-11-14-17-23/h20-21,24H,6-19,23H2,1-5H3.
What are the key properties of N'-[4-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine?
N'-[4-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine has a molecular weight of 388.64 g/mol, XLogP of 4.83, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(trimethoxymethyl)dodecan-2-yl]hexane-1,6-diamine is sourced from PubChem (CID 149160726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).