(3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine

C31H47N3 — CID 167215368

IUPAC(3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine
SMILESC=C(/C=C\C(=C/C)C(=C)NC1=NC(C(=C)CC)=C(/C(=C\C)C(CCC)CCC)C1)C(=C)N(C)C
InChIInChI=1S/C31H47N3/c1-12-17-27(18-13-2)28(16-5)29-21-30(33-31(29)22(6)14-3)32-24(8)26(15-4)20-19-23(7)25(9)34(10)11/h15-16,19-20,27H,6-9,12-14,17-18,21H2,1-5,10-11H3,(H,32,33)/b20-19-,26-15+,28-16-
InChIKeyZHAAIVHBLYEROI-UJKNXWLCSA-N
MW461.74 g/mol
LogP8.41
Rot. Bonds14

About (3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine

(3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine (PubChem CID 167215368) has the molecular formula C31H47N3 and a molecular weight of 461.74 g/mol. Its IUPAC name is (3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine.

Molecular Properties

Compound Name(3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine
PubChem CID167215368
Molecular FormulaC31H47N3
Molecular Weight461.74 g/mol
Exact Mass461.38
IUPAC Name(3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine
SMILESC=C(/C=C\C(=C/C)C(=C)NC1=NC(C(=C)CC)=C(/C(=C\C)C(CCC)CCC)C1)C(=C)N(C)C
InChIInChI=1S/C31H47N3/c1-12-17-27(18-13-2)28(16-5)29-21-30(33-31(29)22(6)14-3)32-24(8)26(15-4)20-19-23(7)25(9)34(10)11/h15-16,19-20,27H,6-9,12-14,17-18,21H2,1-5,10-11H3,(H,32,33)/b20-19-,26-15+,28-16-
InChIKeyZHAAIVHBLYEROI-UJKNXWLCSA-N
XLogP8.41
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.74
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine?
The IUPAC name of (3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine (CID 167215368) is (3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine.
What is the SMILES notation for (3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine?
The canonical SMILES for (3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine is C=C(/C=C\C(=C/C)C(=C)NC1=NC(C(=C)CC)=C(/C(=C\C)C(CCC)CCC)C1)C(=C)N(C)C.
What is the InChIKey of (3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine?
The InChIKey is ZHAAIVHBLYEROI-UJKNXWLCSA-N. The full InChI is InChI=1S/C31H47N3/c1-12-17-27(18-13-2)28(16-5)29-21-30(33-31(29)22(6)14-3)32-24(8)26(15-4)20-19-23(7)25(9)34(10)11/h15-16,19-20,27H,6-9,12-14,17-18,21H2,1-5,10-11H3,(H,32,33)/b20-19-,26-15+,28-16-.
What are the key properties of (3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine?
(3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine has a molecular weight of 461.74 g/mol, XLogP of 8.41, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine is sourced from PubChem (CID 167215368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).