N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine

C21H40N2 — CID 163104977

IUPACN,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine
SMILESCC[C@@H](C)/C=C\C#CCCCCCCCCCN(C)CCNC
InChIInChI=1S/C21H40N2/c1-5-21(2)17-15-13-11-9-7-6-8-10-12-14-16-19-23(4)20-18-22-3/h15,17,21-22H,5-10,12,14,16,18-20H2,1-4H3/b17-15-/t21-/m1/s1
InChIKeyLWKDZEJEHVOOAP-NUTQULCTSA-N
MW320.56 g/mol
LogP4.86
Rot. Bonds14

About N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine

N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine (PubChem CID 163104977) has the molecular formula C21H40N2 and a molecular weight of 320.56 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine
PubChem CID163104977
Molecular FormulaC21H40N2
Molecular Weight320.56 g/mol
Exact Mass320.32
IUPAC NameN,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine
SMILESCC[C@@H](C)/C=C\C#CCCCCCCCCCN(C)CCNC
InChIInChI=1S/C21H40N2/c1-5-21(2)17-15-13-11-9-7-6-8-10-12-14-16-19-23(4)20-18-22-3/h15,17,21-22H,5-10,12,14,16,18-20H2,1-4H3/b17-15-/t21-/m1/s1
InChIKeyLWKDZEJEHVOOAP-NUTQULCTSA-N
XLogP4.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Clathculin A
CID 10519632
Clathculin B
CID 10734505
Oleyldiathylathylendiamin
CID 88516506
N',N'-diethyl-N-[(Z)-octadec-9-enyl]ethane-1,2-diamine
CID 88306261
N,N'-dimethyl-N'-(14-methylhexadec-12-en-10-ynyl)ethane-1,2-diamine
CID 163104976
N'-[2-[[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine
CID 14228681
N'-[2-[2-[2-[[(Z)-octadec-9-enyl]amino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 14440237
N'-[(E)-octadec-9-enyl]ethane-1,2-diamine
CID 19433731
N~1~-(Octadec-9-en-1-yl)ethane-1,2-diamine
CID 53754734
N'-octadeca-9,12-dienylethane-1,2-diamine
CID 53755927
N,N'-bis(octadec-9-enyl)ethane-1,2-diamine
CID 53792586
N',N'-bis(octadec-9-enyl)ethane-1,2-diamine
CID 53806747

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine (CID 163104977) is N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine is CC[C@@H](C)/C=C\C#CCCCCCCCCCN(C)CCNC.
What is the InChIKey of N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine?
The InChIKey is LWKDZEJEHVOOAP-NUTQULCTSA-N. The full InChI is InChI=1S/C21H40N2/c1-5-21(2)17-15-13-11-9-7-6-8-10-12-14-16-19-23(4)20-18-22-3/h15,17,21-22H,5-10,12,14,16,18-20H2,1-4H3/b17-15-/t21-/m1/s1.
What are the key properties of N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine?
N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine has a molecular weight of 320.56 g/mol, XLogP of 4.86, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine is sourced from PubChem (CID 163104977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).