1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine

C22H40N4 — CID 146658570

IUPAC1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine
SMILESC=C/C=C\C(=C\CC)N(C)C(C)C(C)(C)CCN(CNC=C)C(=C)NC
InChIInChI=1S/C22H40N4/c1-10-13-15-21(14-11-2)25(9)19(4)22(6,7)16-17-26(18-24-12-3)20(5)23-8/h10,12-15,19,23-24H,1,3,5,11,16-18H2,2,4,6-9H3/b15-13-,21-14-
InChIKeyWXKJXFWYUBGYGN-GRMZDKMOSA-N
MW360.59 g/mol
LogP4.44
Rot. Bonds14

About 1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine

1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine (PubChem CID 146658570) has the molecular formula C22H40N4 and a molecular weight of 360.59 g/mol. Its IUPAC name is 1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine.

Molecular Properties

Compound Name1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine
PubChem CID146658570
Molecular FormulaC22H40N4
Molecular Weight360.59 g/mol
Exact Mass360.33
IUPAC Name1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine
SMILESC=C/C=C\C(=C\CC)N(C)C(C)C(C)(C)CCN(CNC=C)C(=C)NC
InChIInChI=1S/C22H40N4/c1-10-13-15-21(14-11-2)25(9)19(4)22(6,7)16-17-26(18-24-12-3)20(5)23-8/h10,12-15,19,23-24H,1,3,5,11,16-18H2,2,4,6-9H3/b15-13-,21-14-
InChIKeyWXKJXFWYUBGYGN-GRMZDKMOSA-N
XLogP4.44
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine?
The IUPAC name of 1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine (CID 146658570) is 1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine.
What is the SMILES notation for 1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine?
The canonical SMILES for 1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine is C=C/C=C\C(=C\CC)N(C)C(C)C(C)(C)CCN(CNC=C)C(=C)NC.
What is the InChIKey of 1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine?
The InChIKey is WXKJXFWYUBGYGN-GRMZDKMOSA-N. The full InChI is InChI=1S/C22H40N4/c1-10-13-15-21(14-11-2)25(9)19(4)22(6,7)16-17-26(18-24-12-3)20(5)23-8/h10,12-15,19,23-24H,1,3,5,11,16-18H2,2,4,6-9H3/b15-13-,21-14-.
What are the key properties of 1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine?
1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine has a molecular weight of 360.59 g/mol, XLogP of 4.44, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(ethenylamino)methyl]-4-N,3,3-trimethyl-1-N-[1-(methylamino)ethenyl]-4-N-[(3Z,5Z)-octa-3,5,7-trien-4-yl]pentane-1,4-diamine is sourced from PubChem (CID 146658570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).