ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine

C27H57N3 — CID 143415695

IUPACethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine
SMILESC=C(/C=C\C(=C)NCCCCCC)C/N=C/C.CC.CCC.CCCCNCCC
InChIInChI=1S/C15H26N2.C7H17N.C3H8.C2H6/c1-5-7-8-9-12-17-15(4)11-10-14(3)13-16-6-2;1-3-5-7-8-6-4-2;1-3-2;1-2/h6,10-11,17H,3-5,7-9,12-13H2,1-2H3;8H,3-7H2,1-2H3;3H2,1-2H3;1-2H3/b11-10-,16-6+;;;
InChIKeyWPCQVVASISYSMH-XHKSTIFJSA-N
MW423.77 g/mol
LogP8.10
Rot. Bonds15

About ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine

ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine (PubChem CID 143415695) has the molecular formula C27H57N3 and a molecular weight of 423.77 g/mol. Its IUPAC name is ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine.

Molecular Properties

Compound Nameethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine
PubChem CID143415695
Molecular FormulaC27H57N3
Molecular Weight423.77 g/mol
Exact Mass423.46
IUPAC Nameethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine
SMILESC=C(/C=C\C(=C)NCCCCCC)C/N=C/C.CC.CCC.CCCCNCCC
InChIInChI=1S/C15H26N2.C7H17N.C3H8.C2H6/c1-5-7-8-9-12-17-15(4)11-10-14(3)13-16-6-2;1-3-5-7-8-6-4-2;1-3-2;1-2/h6,10-11,17H,3-5,7-9,12-13H2,1-2H3;8H,3-7H2,1-2H3;3H2,1-2H3;1-2H3/b11-10-,16-6+;;;
InChIKeyWPCQVVASISYSMH-XHKSTIFJSA-N
XLogP8.10
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.77
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine?
The IUPAC name of ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine (CID 143415695) is ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine.
What is the SMILES notation for ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine?
The canonical SMILES for ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine is C=C(/C=C\C(=C)NCCCCCC)C/N=C/C.CC.CCC.CCCCNCCC.
What is the InChIKey of ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine?
The InChIKey is WPCQVVASISYSMH-XHKSTIFJSA-N. The full InChI is InChI=1S/C15H26N2.C7H17N.C3H8.C2H6/c1-5-7-8-9-12-17-15(4)11-10-14(3)13-16-6-2;1-3-5-7-8-6-4-2;1-3-2;1-2/h6,10-11,17H,3-5,7-9,12-13H2,1-2H3;8H,3-7H2,1-2H3;3H2,1-2H3;1-2H3/b11-10-,16-6+;;;.
What are the key properties of ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine?
ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine has a molecular weight of 423.77 g/mol, XLogP of 8.10, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine is sourced from PubChem (CID 143415695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).