(3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine

C18H30N4O — CID 145062250

IUPAC(3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine
SMILES[H]/N=C/C(=C)/C(=C\C(=C/C)\C(N)=C\CC)NCCN1CCOCC1
InChIInChI=1S/C18H30N4O/c1-4-6-17(20)16(5-2)13-18(15(3)14-19)21-7-8-22-9-11-23-12-10-22/h5-6,13-14,19,21H,3-4,7-12,20H2,1-2H3/b16-5+,17-6-,18-13+,19-14+
InChIKeyBNSYWMOOSMUFBF-RQCIWKLYSA-N
MW318.47 g/mol
LogP2.20
Rot. Bonds9

About (3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine

(3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine (PubChem CID 145062250) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is (3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine.

Molecular Properties

Compound Name(3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine
PubChem CID145062250
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name(3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine
SMILES[H]/N=C/C(=C)/C(=C\C(=C/C)\C(N)=C\CC)NCCN1CCOCC1
InChIInChI=1S/C18H30N4O/c1-4-6-17(20)16(5-2)13-18(15(3)14-19)21-7-8-22-9-11-23-12-10-22/h5-6,13-14,19,21H,3-4,7-12,20H2,1-2H3/b16-5+,17-6-,18-13+,19-14+
InChIKeyBNSYWMOOSMUFBF-RQCIWKLYSA-N
XLogP2.20
TPSA74.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

(4Z,6E,7Z)-N-[(E)-but-1-enyl]-6-ethylidene-3-imino-5-(methylideneamino)-9-morpholin-4-yldeca-4,7,9-trien-1-amine
CID 132038830
2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine;ethane
CID 142828340
(2E,4E,6Z)-N,3-dimethyl-2-(3-methylbut-3-en-2-ylideneamino)-1-morpholin-4-ylocta-2,4,6-trien-4-amine;(2Z,4Z)-6-methylideneocta-2,4-diene
CID 143721917
(3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine
CID 145062148
2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine
CID 142828341
(2E,4E,6Z)-N,3-dimethyl-2-(3-methylbut-3-en-2-ylideneamino)-1-morpholin-4-ylocta-2,4,6-trien-4-amine
CID 143721918

Frequently Asked Questions

What is the IUPAC name of (3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine?
The IUPAC name of (3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine (CID 145062250) is (3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine.
What is the SMILES notation for (3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine?
The canonical SMILES for (3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine is [H]/N=C/C(=C)/C(=C\C(=C/C)\C(N)=C\CC)NCCN1CCOCC1.
What is the InChIKey of (3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine?
The InChIKey is BNSYWMOOSMUFBF-RQCIWKLYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-4-6-17(20)16(5-2)13-18(15(3)14-19)21-7-8-22-9-11-23-12-10-22/h5-6,13-14,19,21H,3-4,7-12,20H2,1-2H3/b16-5+,17-6-,18-13+,19-14+.
What are the key properties of (3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine?
(3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine has a molecular weight of 318.47 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine is sourced from PubChem (CID 145062250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).