(Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine

C18H35N7 — CID 146410805

IUPAC(Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine
SMILESCCN(CN)C1C=CC=C(N(C)C(/C=C\C(N)N2CCCC2)NC)N1
InChIInChI=1S/C18H35N7/c1-4-24(14-19)18-9-7-8-17(22-18)23(3)16(21-2)11-10-15(20)25-12-5-6-13-25/h7-11,15-16,18,21-22H,4-6,12-14,19-20H2,1-3H3/b11-10-
InChIKeyQSNPJFRTHKWYPP-KHPPLWFESA-N
MW349.53 g/mol
LogP-0.03
Rot. Bonds9

About (Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine

(Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine (PubChem CID 146410805) has the molecular formula C18H35N7 and a molecular weight of 349.53 g/mol. Its IUPAC name is (Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine.

Molecular Properties

Compound Name(Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine
PubChem CID146410805
Molecular FormulaC18H35N7
Molecular Weight349.53 g/mol
Exact Mass349.30
IUPAC Name(Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine
SMILESCCN(CN)C1C=CC=C(N(C)C(/C=C\C(N)N2CCCC2)NC)N1
InChIInChI=1S/C18H35N7/c1-4-24(14-19)18-9-7-8-17(22-18)23(3)16(21-2)11-10-15(20)25-12-5-6-13-25/h7-11,15-16,18,21-22H,4-6,12-14,19-20H2,1-3H3/b11-10-
InChIKeyQSNPJFRTHKWYPP-KHPPLWFESA-N
XLogP-0.03
TPSA85.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine?
The IUPAC name of (Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine (CID 146410805) is (Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine.
What is the SMILES notation for (Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine?
The canonical SMILES for (Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine is CCN(CN)C1C=CC=C(N(C)C(/C=C\C(N)N2CCCC2)NC)N1.
What is the InChIKey of (Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine?
The InChIKey is QSNPJFRTHKWYPP-KHPPLWFESA-N. The full InChI is InChI=1S/C18H35N7/c1-4-24(14-19)18-9-7-8-17(22-18)23(3)16(21-2)11-10-15(20)25-12-5-6-13-25/h7-11,15-16,18,21-22H,4-6,12-14,19-20H2,1-3H3/b11-10-.
What are the key properties of (Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine?
(Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine has a molecular weight of 349.53 g/mol, XLogP of -0.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N'-[2-[aminomethyl(ethyl)amino]-1,2-dihydropyridin-6-yl]-1-N,1-N'-dimethyl-4-pyrrolidin-1-ylbut-2-ene-1,1,4-triamine is sourced from PubChem (CID 146410805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).