2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine

C22H35N3 — CID 129055603

IUPAC2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine
SMILESC=C/C(=C\C=C(C)C)CNC(=C)C(C)NCCNC(=C)/C=C\C(=C)C
InChIInChI=1S/C22H35N3/c1-9-22(13-11-18(4)5)16-25-21(8)20(7)24-15-14-23-19(6)12-10-17(2)3/h9-13,20,23-25H,1-2,6,8,14-16H2,3-5,7H3/b12-10-,22-13+
InChIKeyIDIBNNALYFTHAL-HSKYVWOFSA-N
MW341.54 g/mol
LogP4.38
Rot. Bonds13

About 2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine

2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine (PubChem CID 129055603) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine.

Molecular Properties

Compound Name2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine
PubChem CID129055603
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine
SMILESC=C/C(=C\C=C(C)C)CNC(=C)C(C)NCCNC(=C)/C=C\C(=C)C
InChIInChI=1S/C22H35N3/c1-9-22(13-11-18(4)5)16-25-21(8)20(7)24-15-14-23-19(6)12-10-17(2)3/h9-13,20,23-25H,1-2,6,8,14-16H2,3-5,7H3/b12-10-,22-13+
InChIKeyIDIBNNALYFTHAL-HSKYVWOFSA-N
XLogP4.38
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine?
The IUPAC name of 2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine (CID 129055603) is 2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine.
What is the SMILES notation for 2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine?
The canonical SMILES for 2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine is C=C/C(=C\C=C(C)C)CNC(=C)C(C)NCCNC(=C)/C=C\C(=C)C.
What is the InChIKey of 2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine?
The InChIKey is IDIBNNALYFTHAL-HSKYVWOFSA-N. The full InChI is InChI=1S/C22H35N3/c1-9-22(13-11-18(4)5)16-25-21(8)20(7)24-15-14-23-19(6)12-10-17(2)3/h9-13,20,23-25H,1-2,6,8,14-16H2,3-5,7H3/b12-10-,22-13+.
What are the key properties of 2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine?
2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine has a molecular weight of 341.54 g/mol, XLogP of 4.38, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-3-N-[2-[[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]ethyl]but-1-ene-2,3-diamine is sourced from PubChem (CID 129055603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).