(3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane

C22H44N4 — CID 142994746

IUPAC(3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane
SMILESC=CC=C.CC.CC.[H]/N=C(\C/C=C\C(N)=C(/C)N(C)C)N(C)/C(C)=C/C
InChIInChI=1S/C14H26N4.C4H6.2C2H6/c1-7-11(2)18(6)14(16)10-8-9-13(15)12(3)17(4)5;1-3-4-2;2*1-2/h7-9,16H,10,15H2,1-6H3;3-4H,1-2H2;2*1-2H3/b9-8-,11-7+,13-12-,16-14+;;;
InChIKeyYETGYTSMHZGZDD-KDXPADAVSA-N
MW364.62 g/mol
LogP5.93
Rot. Bonds6

About (3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane

(3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane (PubChem CID 142994746) has the molecular formula C22H44N4 and a molecular weight of 364.62 g/mol. Its IUPAC name is (3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane.

Molecular Properties

Compound Name(3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane
PubChem CID142994746
Molecular FormulaC22H44N4
Molecular Weight364.62 g/mol
Exact Mass364.36
IUPAC Name(3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane
SMILESC=CC=C.CC.CC.[H]/N=C(\C/C=C\C(N)=C(/C)N(C)C)N(C)/C(C)=C/C
InChIInChI=1S/C14H26N4.C4H6.2C2H6/c1-7-11(2)18(6)14(16)10-8-9-13(15)12(3)17(4)5;1-3-4-2;2*1-2/h7-9,16H,10,15H2,1-6H3;3-4H,1-2H2;2*1-2H3/b9-8-,11-7+,13-12-,16-14+;;;
InChIKeyYETGYTSMHZGZDD-KDXPADAVSA-N
XLogP5.93
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.62
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylidene-6-methylideneocta-1,4-dien-2-yl)-N-methylethanimidamide
CID 123226625
(2Z,3Z,5E)-6-amino-N-methanimidoyl-N-propan-2-yl-2-propylidenehepta-3,5-dienimidamide
CID 153595132
(4Z,6E)-7-amino-N-methanimidoyl-N-methylnona-4,6,8-trienimidamide
CID 166079276
(3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide
CID 142994747
(Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide
CID 170977404

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane?
The IUPAC name of (3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane (CID 142994746) is (3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane.
What is the SMILES notation for (3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane?
The canonical SMILES for (3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane is C=CC=C.CC.CC.[H]/N=C(\C/C=C\C(N)=C(/C)N(C)C)N(C)/C(C)=C/C.
What is the InChIKey of (3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane?
The InChIKey is YETGYTSMHZGZDD-KDXPADAVSA-N. The full InChI is InChI=1S/C14H26N4.C4H6.2C2H6/c1-7-11(2)18(6)14(16)10-8-9-13(15)12(3)17(4)5;1-3-4-2;2*1-2/h7-9,16H,10,15H2,1-6H3;3-4H,1-2H2;2*1-2H3/b9-8-,11-7+,13-12-,16-14+;;;.
What are the key properties of (3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane?
(3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane has a molecular weight of 364.62 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane is sourced from PubChem (CID 142994746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).