2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine

C16H27N3 — CID 91291281

IUPAC2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine
SMILESC=NC(C)=C(C=CCCN)C=CC(=CCCC)CN
InChIInChI=1S/C16H27N3/c1-4-5-8-15(13-18)10-11-16(14(2)19-3)9-6-7-12-17/h6,8-11H,3-5,7,12-13,17-18H2,1-2H3
InChIKeyXSNFIASVFPAWNZ-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.11
Rot. Bonds9

About 2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine

2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine (PubChem CID 91291281) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine.

Molecular Properties

Compound Name2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine
PubChem CID91291281
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine
SMILESC=NC(C)=C(C=CCCN)C=CC(=CCCC)CN
InChIInChI=1S/C16H27N3/c1-4-5-8-15(13-18)10-11-16(14(2)19-3)9-6-7-12-17/h6,8-11H,3-5,7,12-13,17-18H2,1-2H3
InChIKeyXSNFIASVFPAWNZ-UHFFFAOYSA-N
XLogP3.11
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine?
The IUPAC name of 2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine (CID 91291281) is 2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine.
What is the SMILES notation for 2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine?
The canonical SMILES for 2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine is C=NC(C)=C(C=CCCN)C=CC(=CCCC)CN.
What is the InChIKey of 2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine?
The InChIKey is XSNFIASVFPAWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-4-5-8-15(13-18)10-11-16(14(2)19-3)9-6-7-12-17/h6,8-11H,3-5,7,12-13,17-18H2,1-2H3.
What are the key properties of 2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine?
2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine has a molecular weight of 261.41 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylidene-5-[1-(methylideneamino)ethylidene]nona-3,6-diene-1,9-diamine is sourced from PubChem (CID 91291281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).