N'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine

C19H32N4 — CID 134546814

IUPACN'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine
SMILESC=CC(=C)NCCN(CCN(CCNC)C(=C)C=C)C(=C)C=C
InChIInChI=1S/C19H32N4/c1-8-17(4)21-12-14-23(19(6)10-3)16-15-22(13-11-20-7)18(5)9-2/h8-10,20-21H,1-6,11-16H2,7H3
InChIKeyWBEKFLCOKWWDAE-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.50
Rot. Bonds15

About N'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine

N'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine (PubChem CID 134546814) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is N'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine
PubChem CID134546814
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC NameN'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine
SMILESC=CC(=C)NCCN(CCN(CCNC)C(=C)C=C)C(=C)C=C
InChIInChI=1S/C19H32N4/c1-8-17(4)21-12-14-23(19(6)10-3)16-15-22(13-11-20-7)18(5)9-2/h8-10,20-21H,1-6,11-16H2,7H3
InChIKeyWBEKFLCOKWWDAE-UHFFFAOYSA-N
XLogP2.50
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine (CID 134546814) is N'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine is C=CC(=C)NCCN(CCN(CCNC)C(=C)C=C)C(=C)C=C.
What is the InChIKey of N'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine?
The InChIKey is WBEKFLCOKWWDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-8-17(4)21-12-14-23(19(6)10-3)16-15-22(13-11-20-7)18(5)9-2/h8-10,20-21H,1-6,11-16H2,7H3.
What are the key properties of N'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine?
N'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine has a molecular weight of 316.49 g/mol, XLogP of 2.50, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-buta-1,3-dien-2-yl-N'-[2-[buta-1,3-dien-2-yl-[2-(buta-1,3-dien-2-ylamino)ethyl]amino]ethyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 134546814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).