amino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium

C13H19IN3+ — CID 163513601

IUPACamino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium
SMILESC=C/C=C(\C=C)[N+](N)(NI)C(/C=C\C)=C/C=C
InChIInChI=1S/C13H19IN3/c1-5-9-12(8-4)17(15,16-14)13(10-6-2)11-7-3/h5-11,16H,1-2,4,15H2,3H3/q+1/b11-7-,12-9+,13-10+
InChIKeyMSKDSUJNJLSAHJ-JFBJLCBDSA-N
MW344.22 g/mol
LogP3.43
Rot. Bonds7

About amino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium

amino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium (PubChem CID 163513601) has the molecular formula C13H19IN3+ and a molecular weight of 344.22 g/mol. Its IUPAC name is amino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium.

Molecular Properties

Compound Nameamino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium
PubChem CID163513601
Molecular FormulaC13H19IN3+
Molecular Weight344.22 g/mol
Exact Mass344.06
IUPAC Nameamino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium
SMILESC=C/C=C(\C=C)[N+](N)(NI)C(/C=C\C)=C/C=C
InChIInChI=1S/C13H19IN3/c1-5-9-12(8-4)17(15,16-14)13(10-6-2)11-7-3/h5-11,16H,1-2,4,15H2,3H3/q+1/b11-7-,12-9+,13-10+
InChIKeyMSKDSUJNJLSAHJ-JFBJLCBDSA-N
XLogP3.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(6Z)-2-methyl-6-prop-2-enylidenepyridin-1-amine
CID 89301658
(3Z)-4-[amino-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]amino]penta-1,3-dien-2-amine
CID 89424278
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylhydrazine
CID 118642058
1-Penta-2,4-dien-2-yl-1-propan-2-ylhydrazine
CID 123795443
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylhydrazine
CID 146655883
ethane;1-methyl-1-[(2E)-penta-2,4-dien-2-yl]hydrazine
CID 166131564
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-[(3Z,5Z)-3-nitrosohepta-1,3,5-trien-4-yl]hydrazine
CID 169866571
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-(3-methylbut-2-en-2-yl)hydrazine
CID 143110766
1-[(3Z)-penta-1,3-dien-2-yl]-1-[(Z)-pent-2-en-2-yl]hydrazine
CID 143372139

Frequently Asked Questions

What is the IUPAC name of amino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium?
The IUPAC name of amino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium (CID 163513601) is amino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium.
What is the SMILES notation for amino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium?
The canonical SMILES for amino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium is C=C/C=C(\C=C)[N+](N)(NI)C(/C=C\C)=C/C=C.
What is the InChIKey of amino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium?
The InChIKey is MSKDSUJNJLSAHJ-JFBJLCBDSA-N. The full InChI is InChI=1S/C13H19IN3/c1-5-9-12(8-4)17(15,16-14)13(10-6-2)11-7-3/h5-11,16H,1-2,4,15H2,3H3/q+1/b11-7-,12-9+,13-10+.
What are the key properties of amino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium?
amino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium has a molecular weight of 344.22 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-(iodoamino)azanium is sourced from PubChem (CID 163513601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).