(1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene

C22H31N3 — CID 143918128

IUPAC(1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene
SMILESCc1ccc(C)cc1.[H]/N=C(/C=C/C/C=C\C=C/NN=C)C/C=C\CC
InChIInChI=1S/C14H21N3.C8H10/c1-3-4-8-11-14(15)12-9-6-5-7-10-13-17-16-2;1-7-3-5-8(2)6-4-7/h4-5,7-10,12-13,15,17H,2-3,6,11H2,1H3;3-6H,1-2H3/b7-5-,8-4-,12-9+,13-10-,15-14+;
InChIKeyVFNVDHJJZMECBF-XFGMITMWSA-N
MW337.51 g/mol
LogP5.89
Rot. Bonds9

About (1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene

(1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene (PubChem CID 143918128) has the molecular formula C22H31N3 and a molecular weight of 337.51 g/mol. Its IUPAC name is (1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene.

Molecular Properties

Compound Name(1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene
PubChem CID143918128
Molecular FormulaC22H31N3
Molecular Weight337.51 g/mol
Exact Mass337.25
IUPAC Name(1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene
SMILESCc1ccc(C)cc1.[H]/N=C(/C=C/C/C=C\C=C/NN=C)C/C=C\CC
InChIInChI=1S/C14H21N3.C8H10/c1-3-4-8-11-14(15)12-9-6-5-7-10-13-17-16-2;1-7-3-5-8(2)6-4-7/h4-5,7-10,12-13,15,17H,2-3,6,11H2,1H3;3-6H,1-2H3/b7-5-,8-4-,12-9+,13-10-,15-14+;
InChIKeyVFNVDHJJZMECBF-XFGMITMWSA-N
XLogP5.89
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene?
The IUPAC name of (1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene (CID 143918128) is (1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene.
What is the SMILES notation for (1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene?
The canonical SMILES for (1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene is Cc1ccc(C)cc1.[H]/N=C(/C=C/C/C=C\C=C/NN=C)C/C=C\CC.
What is the InChIKey of (1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene?
The InChIKey is VFNVDHJJZMECBF-XFGMITMWSA-N. The full InChI is InChI=1S/C14H21N3.C8H10/c1-3-4-8-11-14(15)12-9-6-5-7-10-13-17-16-2;1-7-3-5-8(2)6-4-7/h4-5,7-10,12-13,15,17H,2-3,6,11H2,1H3;3-6H,1-2H3/b7-5-,8-4-,12-9+,13-10-,15-14+;.
What are the key properties of (1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene?
(1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene has a molecular weight of 337.51 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z,6E,10Z)-8-imino-N-(methylideneamino)trideca-1,3,6,10-tetraen-1-amine;1,4-xylene is sourced from PubChem (CID 143918128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).