(2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine

C14H21IN4 — CID 138579405

IUPAC(2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine
SMILES[H]/N=C(C)/C(C(/C=N/C=C(\C=C/I)CN)=C\C)=C(\C)N
InChIInChI=1S/C14H21IN4/c1-4-13(14(10(2)17)11(3)18)9-19-8-12(7-16)5-6-15/h4-6,8-9,17H,7,16,18H2,1-3H3/b6-5-,12-8+,13-4-,14-11-,17-10+,19-9+
InChIKeyMDIHKUKKSQATPZ-JLMOMRIBSA-N
MW372.25 g/mol
LogP3.07
Rot. Bonds6

About (2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine

(2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine (PubChem CID 138579405) has the molecular formula C14H21IN4 and a molecular weight of 372.25 g/mol. Its IUPAC name is (2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine.

Molecular Properties

Compound Name(2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine
PubChem CID138579405
Molecular FormulaC14H21IN4
Molecular Weight372.25 g/mol
Exact Mass372.08
IUPAC Name(2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine
SMILES[H]/N=C(C)/C(C(/C=N/C=C(\C=C/I)CN)=C\C)=C(\C)N
InChIInChI=1S/C14H21IN4/c1-4-13(14(10(2)17)11(3)18)9-19-8-12(7-16)5-6-15/h4-6,8-9,17H,7,16,18H2,1-3H3/b6-5-,12-8+,13-4-,14-11-,17-10+,19-9+
InChIKeyMDIHKUKKSQATPZ-JLMOMRIBSA-N
XLogP3.07
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3Z,7E,9Z)-7-(dimethyl-lambda3-iodanyl)-9-(ethylideneamino)-8-(1-fluoroethenyl)-6-imino-3-methylundeca-1,3,7,9-tetraen-1-amine
CID 163707955
(1E,3E,6Z)-6-ethenyl-3-[N-methyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]nona-1,3,6,8-tetraene-1,2-diamine
CID 134502439
(3Z,5Z,6E,8Z)-3-[(2E,4E,6Z)-7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6,8-dimethylazocin-3-yl]-6,7-dimethyl-5-propylidenedodeca-1,3,6,8-tetraen-2-amine
CID 153556954
(3Z,5Z,7E,9Z)-11-[[4-(aminomethylidene)cyclohex-2-en-1-ylidene]amino]-6,7-dimethylundeca-3,5,7,9-tetraen-5-amine
CID 173507226
3-[(2E,5E)-2-ethenylhepta-2,5-dienyl]imino-2-methylpent-1-en-1-amine
CID 173871051
(1Z)-1-[6-(1-aminoethylidene)-2-methanimidoyl-5-methyl-3-pyridinylidene]ethanamine
CID 173944067
(2E,4E)-N-methyl-5-[[(Z)-prop-1-enyl]iminomethyl]octa-2,4-dien-3-amine
CID 178138423
(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine
CID 143756108

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine?
The IUPAC name of (2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine (CID 138579405) is (2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine.
What is the SMILES notation for (2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine?
The canonical SMILES for (2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine is [H]/N=C(C)/C(C(/C=N/C=C(\C=C/I)CN)=C\C)=C(\C)N.
What is the InChIKey of (2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine?
The InChIKey is MDIHKUKKSQATPZ-JLMOMRIBSA-N. The full InChI is InChI=1S/C14H21IN4/c1-4-13(14(10(2)17)11(3)18)9-19-8-12(7-16)5-6-15/h4-6,8-9,17H,7,16,18H2,1-3H3/b6-5-,12-8+,13-4-,14-11-,17-10+,19-9+.
What are the key properties of (2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine?
(2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine has a molecular weight of 372.25 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-[[(1E,3Z)-2-(aminomethyl)-4-iodobuta-1,3-dienyl]iminomethyl]-3-ethanimidoylhexa-2,4-dien-2-amine is sourced from PubChem (CID 138579405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).