ethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane

C20H38N4 — CID 143956370

IUPACethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane
SMILESCC.CCCCC.[H]/N=C1\C=CC=C\C1=C(\N=C)N(C)CCN(C)C
InChIInChI=1S/C13H20N4.C5H12.C2H6/c1-15-13(17(4)10-9-16(2)3)11-7-5-6-8-12(11)14;1-3-5-4-2;1-2/h5-8,14H,1,9-10H2,2-4H3;3-5H2,1-2H3;1-2H3/b13-11+,14-12+;;
InChIKeyFLRLTWPBUOZULJ-VCHVFRDLSA-N
MW334.55 g/mol
LogP4.76
Rot. Bonds7

About ethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane

ethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane (PubChem CID 143956370) has the molecular formula C20H38N4 and a molecular weight of 334.55 g/mol. Its IUPAC name is ethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane.

Molecular Properties

Compound Nameethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane
PubChem CID143956370
Molecular FormulaC20H38N4
Molecular Weight334.55 g/mol
Exact Mass334.31
IUPAC Nameethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane
SMILESCC.CCCCC.[H]/N=C1\C=CC=C\C1=C(\N=C)N(C)CCN(C)C
InChIInChI=1S/C13H20N4.C5H12.C2H6/c1-15-13(17(4)10-9-16(2)3)11-7-5-6-8-12(11)14;1-3-5-4-2;1-2/h5-8,14H,1,9-10H2,2-4H3;3-5H2,1-2H3;1-2H3/b13-11+,14-12+;;
InChIKeyFLRLTWPBUOZULJ-VCHVFRDLSA-N
XLogP4.76
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane?
The IUPAC name of ethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane (CID 143956370) is ethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane.
What is the SMILES notation for ethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane?
The canonical SMILES for ethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane is CC.CCCCC.[H]/N=C1\C=CC=C\C1=C(\N=C)N(C)CCN(C)C.
What is the InChIKey of ethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane?
The InChIKey is FLRLTWPBUOZULJ-VCHVFRDLSA-N. The full InChI is InChI=1S/C13H20N4.C5H12.C2H6/c1-15-13(17(4)10-9-16(2)3)11-7-5-6-8-12(11)14;1-3-5-4-2;1-2/h5-8,14H,1,9-10H2,2-4H3;3-5H2,1-2H3;1-2H3/b13-11+,14-12+;;.
What are the key properties of ethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane?
ethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane has a molecular weight of 334.55 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-(methylideneamino)methyl]-N,N,N'-trimethylethane-1,2-diamine;pentane is sourced from PubChem (CID 143956370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).