(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane

C28H46N3OPS — CID 177019072

IUPAC(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane
SMILESC/C=N/C(C)=C(/C=C\CCC)C(\N)=C(/C)CC.Cc1ccnc(P)c1CSCC1CCC(C)O1
InChIInChI=1S/C15H26N2.C13H20NOPS/c1-6-9-10-11-14(13(5)17-8-3)15(16)12(4)7-2;1-9-5-6-14-13(16)12(9)8-17-7-11-4-3-10(2)15-11/h8,10-11H,6-7,9,16H2,1-5H3;5-6,10-11H,3-4,7-8,16H2,1-2H3/b11-10-,14-13-,15-12-,17-8+;
InChIKeyIXHCEWAZQUGDGF-WTDPZAAJSA-N
MW503.74 g/mol
LogP7.04
Rot. Bonds10

About (3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane

(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane (PubChem CID 177019072) has the molecular formula C28H46N3OPS and a molecular weight of 503.74 g/mol. Its IUPAC name is (3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane.

Molecular Properties

Compound Name(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane
PubChem CID177019072
Molecular FormulaC28H46N3OPS
Molecular Weight503.74 g/mol
Exact Mass503.31
IUPAC Name(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane
SMILESC/C=N/C(C)=C(/C=C\CCC)C(\N)=C(/C)CC.Cc1ccnc(P)c1CSCC1CCC(C)O1
InChIInChI=1S/C15H26N2.C13H20NOPS/c1-6-9-10-11-14(13(5)17-8-3)15(16)12(4)7-2;1-9-5-6-14-13(16)12(9)8-17-7-11-4-3-10(2)15-11/h8,10-11H,6-7,9,16H2,1-5H3;5-6,10-11H,3-4,7-8,16H2,1-2H3/b11-10-,14-13-,15-12-,17-8+;
InChIKeyIXHCEWAZQUGDGF-WTDPZAAJSA-N
XLogP7.04
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.74
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane?
The IUPAC name of (3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane (CID 177019072) is (3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane.
What is the SMILES notation for (3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane?
The canonical SMILES for (3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane is C/C=N/C(C)=C(/C=C\CCC)C(\N)=C(/C)CC.Cc1ccnc(P)c1CSCC1CCC(C)O1.
What is the InChIKey of (3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane?
The InChIKey is IXHCEWAZQUGDGF-WTDPZAAJSA-N. The full InChI is InChI=1S/C15H26N2.C13H20NOPS/c1-6-9-10-11-14(13(5)17-8-3)15(16)12(4)7-2;1-9-5-6-14-13(16)12(9)8-17-7-11-4-3-10(2)15-11/h8,10-11H,6-7,9,16H2,1-5H3;5-6,10-11H,3-4,7-8,16H2,1-2H3/b11-10-,14-13-,15-12-,17-8+;.
What are the key properties of (3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane?
(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane has a molecular weight of 503.74 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine;[4-methyl-3-[(5-methyloxolan-2-yl)methylsulfanylmethyl]-2-pyridinyl]phosphane is sourced from PubChem (CID 177019072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).